atom_sequences stringlengths 2 71 | cif_symmetrized stringlengths 700 1.64k | crystal_text_llm stringlengths 38 512 | composition stringlengths 2 13 | slices stringlengths 28 1.4k | cif_p1 stringlengths 605 1.59k | zmatrix stringlengths 2 536 | mbid stringlengths 17 17 | local_env stringlengths 14 1.59k ⌀ | atom_sequences_plusplus stringlengths 25 98 | robocrys_rep stringlengths 203 15k |
|---|---|---|---|---|---|---|---|---|---|---|
Ti Al | data_TiAl
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 2.82
_cell_length_b 2.82
_cell_length_c 4.06
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 123
_chemical_formula_structural TiAl
_chemical_formula_sum 'Ti1 Al1'
_cell_volume 32.42
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.5 0.5 0.5 1.0
Al Al1 1 0.0 0.0 0.0 1.0
| 2.8 2.8 4.1
90 90 90
Ti
0.50 0.50 0.50
Al
0.00 0.00 0.00 | AlTi | Ti Al 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 1 1 + o o 1 1 o + o | data_TiAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82
_cell_length_b 2.82
_cell_length_c 4.06
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAl
_chemical_formula_sum 'Ti1 Al1'
_cell_volume 32.42
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti1 1 0.5 0.5 0.5 1.0
Al Al0 1 0.0 0.0 0.0 1.0
| Ti
Al 1 2.8 | mb-log-gvrh-00006 | P4/mmm
Al (1a) [Ti@@]123[Ti@]45[Al]673[Al]389%10[Al]%11%122[Ti@]21[Ti@@]14[Al]453[Ti@@]37[Ti]69%12[Ti@@]5%11[Al]821[Ti]%10435
Ti (1d) [Ti]1234[Al@@]56[Al@]73[Ti]389[Al@@]%102[Al@]21[Ti]1%115[Ti]5%1243[Al]38%10[Al@]2%11[Ti]2%123[Al@@]61[Al]7952 | Ti Al 2.82 2.82 4.06 90 90 90 | TiAl is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. Ti(1) is bonded to four equivalent Ti(1) and eight equivalent Al(1) atoms to form TiTi4Al8 cuboctahedra that share corners with twelve equivalent Ti(1)Ti4Al8 cuboctahedra, edges with eight equivalent Ti(1)Ti4Al8 cuboctahedra, edges with sixteen equivalent Al(1)Ti8Al4 cuboctahedra, faces with eight equivalent Al(1)Ti8Al4 cuboctahedra, and faces with ten equivalent Ti(1)Ti4Al8 cuboctahedra. All Ti(1)-Ti(1) bond lengths are 2.82 Å. All Ti(1)-Al(1) bond lengths are 2.85 Å. Al(1) is bonded to eight equivalent Ti(1) and four equivalent Al(1) atoms to form AlTi8Al4 cuboctahedra that share corners with twelve equivalent Al(1)Ti8Al4 cuboctahedra, edges with eight equivalent Al(1)Ti8Al4 cuboctahedra, edges with sixteen equivalent Ti(1)Ti4Al8 cuboctahedra, faces with eight equivalent Ti(1)Ti4Al8 cuboctahedra, and faces with ten equivalent Al(1)Ti8Al4 cuboctahedra. All Al(1)-Al(1) bond lengths are 2.82 Å. |
Mg Mg S S O O O O O O O O | data_MgSO4
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 5.22
_cell_length_b 8.01
_cell_length_c 6.61
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural MgSO4
_chemical_formula_sum 'Mg4 S4 O16'
_cell_volume 276.46
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z+1/2'
4 'x, y, -z+1/2'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y, -z+1/2'
8 'x, -y, z+1/2'
9 'x+1/2, y+1/2, z'
10 '-x+1/2, -y+1/2, -z'
11 '-x+1/2, -y+1/2, z+1/2'
12 'x+1/2, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x+1/2, y+1/2, -z+1/2'
16 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 4 0.0 0.0 0.0 1.0
S S1 4 0.0 0.35 0.25 1.0
O O2 8 0.0 0.25 0.07 1.0
O O3 8 0.23 0.46 0.25 1.0
| 4.8 4.8 6.6
90 90 113
Mg
0.00 0.00 0.00
Mg
0.00 0.00 0.50
S
0.35 0.65 0.75
S
0.65 0.35 0.25
O
0.22 0.31 0.75
O
0.78 0.69 0.25
O
0.31 0.22 0.25
O
0.69 0.78 0.75
O
0.25 0.75 0.93
O
0.75 0.25 0.43
O
0.75 0.25 0.07
O
0.25 0.75 0.57 | Mg2O8S2 | Mg Mg S S O O O O O O O O 0 7 - - - 0 5 - - o 0 10 - o o 0 8 o - - 0 4 o o - 0 6 o o o 1 5 - - o 1 7 - - o 1 9 - o o 1 11 o - o 1 6 o o o 1 4 o o o 2 11 o o o 2 8 o o o 2 4 o o o 2 7 o o o 3 6 o o o 3 5 o o o 3 10 o o o 3 9 o o o | data_MgSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78
_cell_length_b 4.78
_cell_length_c 6.61
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 113.82
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSO4
_chemical_formula_sum 'Mg2 S2 O8'
_cell_volume 138.23
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg8 1 0.0 0.0 0.0 1.0
Mg Mg9 1 0.0 0.0 0.5 1.0
S S10 1 0.35 0.65 0.75 1.0
S S11 1 0.65 0.35 0.25 1.0
O O0 1 0.22 0.31 0.75 1.0
O O1 1 0.78 0.69 0.25 1.0
O O2 1 0.31 0.22 0.25 1.0
O O3 1 0.69 0.78 0.75 1.0
O O4 1 0.25 0.75 0.93 1.0
O O5 1 0.75 0.25 0.43 1.0
O O6 1 0.75 0.25 0.07 1.0
O O7 1 0.25 0.75 0.57 1.0
| Mg
Mg 1 3.3
S 2 3.3 1 120
S 2 3.3 1 60 3 -50
O 3 1.5 2 32 4 -116
O 4 1.5 3 70 5 -180
O 4 1.5 1 32 2 -21
O 3 1.5 5 108 6 -59
O 3 1.5 5 109 8 -118
O 4 1.5 7 109 6 118
O 4 1.5 7 109 6 -118
O 3 1.5 5 109 8 118 | mb-log-gvrh-00010 | Cmcm
Mg (2a) [O][Mg][O].[O].[O].[O].[O]
S (2c) [O]S(=O)(=O)[O]
O (4f) [Mg]O[S]
O (4g) O=S | Mg Mg S S O O O O O O O O 4.78 4.78 6.61 90 90 113 | MgSO4 crystallizes in the orthorhombic Cmcm space group. Mg(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra and edges with two equivalent Mg(1)O6 octahedra. Both Mg(1)-O(1) bond lengths are 2.06 Å. All Mg(1)-O(2) bond lengths are 2.20 Å. S(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SO4 tetrahedra that share corners with six equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-53°. Both S(1)-O(1) bond lengths are 1.43 Å. Both S(1)-O(2) bond lengths are 1.49 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one S(1) atom. |
Cu Cu B B Se Se Se Se | data_CuBSe2
_symmetry_space_group_name_H-M I-42d
_cell_length_a 5.33
_cell_length_b 5.33
_cell_length_c 9.72
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 122
_chemical_formula_structural CuBSe2
_chemical_formula_sum 'Cu4 B4 Se8'
_cell_volume 275.92
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'y, -x, -z'
3 '-x, -y, z'
4 '-y, x, -z'
5 'x, -y+1/2, -z+1/4'
6 'y, x+1/2, z+1/4'
7 '-x, y+1/2, -z+1/4'
8 '-y, -x+1/2, z+1/4'
9 'x+1/2, y+1/2, z+1/2'
10 'y+1/2, -x+1/2, -z+1/2'
11 '-x+1/2, -y+1/2, z+1/2'
12 '-y+1/2, x+1/2, -z+1/2'
13 'x+1/2, -y, -z+3/4'
14 'y+1/2, x, z+3/4'
15 '-x+1/2, y, -z+3/4'
16 '-y+1/2, -x, z+3/4'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 4 0.0 0.0 0.0 1.0
B B1 4 0.0 0.0 0.5 1.0
Se Se2 8 0.2 0.25 0.62 1.0
| 5.3 5.3 6.2
115 115 89
Cu
0.00 0.00 0.00
Cu
0.25 0.75 0.50
B
0.50 0.50 0.00
B
0.75 0.25 0.50
Se
0.83 0.87 0.25
Se
0.42 0.38 0.25
Se
0.63 0.17 0.75
Se
0.12 0.58 0.75 | B2Cu2Se4 | Cu Cu B B Se Se Se Se 0 4 - - o 0 6 - o - 0 7 o - - 0 5 o o o 1 7 o o o 1 4 - o o 1 5 o o o 1 6 o + o 2 5 o o o 2 7 o o - 2 6 o o - 2 4 o o o 3 6 o o o 3 5 o o o 3 4 o - o 3 7 + o o | data_CuBSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33
_cell_length_b 5.33
_cell_length_c 6.15
_cell_angle_alpha 115.69
_cell_angle_beta 115.69
_cell_angle_gamma 89.94
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuBSe2
_chemical_formula_sum 'Cu2 B2 Se4'
_cell_volume 137.96
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.0 0.0 0.0 1.0
Cu Cu1 1 0.25 0.75 0.5 1.0
B B2 1 0.5 0.5 0.0 1.0
B B3 1 0.75 0.25 0.5 1.0
Se Se4 1 0.83 0.87 0.25 1.0
Se Se5 1 0.42 0.38 0.25 1.0
Se Se6 1 0.63 0.17 0.75 1.0
Se Se7 1 0.12 0.58 0.75 1.0
| Cu
Cu 1 3.6
B 2 3.6 1 63
B 3 3.6 1 59 2 76
Se 3 2.1 2 89 4 -95
Se 3 2.1 4 31 2 -34
Se 4 2.1 6 110 1 -56
Se 2 2.4 7 56 6 147 | mb-log-gvrh-00040 | I-42d
Cu (2a) [Se][Cu]([Se])([Se])[Se]
B (2b) [Se][B]([Se])([Se])[Se]
Se (4d) [B][Se][B].[Cu].[Cu] | Cu Cu B B Se Se Se Se 5.33 5.33 6.15 115 115 89 | CuBSe4 crystallizes in the tetragonal I-42d space group. Cu(1) is bonded to four equivalent Se(1) atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent B(1)Se4 tetrahedra. All Cu(1)-Se(1) bond lengths are 2.39 Å. B(1) is bonded to four equivalent Se(1) atoms to form BSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra. All B(1)-Se(1) bond lengths are 2.07 Å. Se(1) is bonded in a distorted single-bond geometry to one Cu(1), one B(1), and one Se(1) atom. The Se(1)-Se(1) bond length is 0.10 Å. |
Er Er Er Er F F F F F F F F F F F F | data_ErF3
_symmetry_space_group_name_H-M Pnma
_cell_length_a 6.13
_cell_length_b 6.85
_cell_length_c 4.74
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 62
_chemical_formula_structural ErF3
_chemical_formula_sum 'Er4 F12'
_cell_volume 199.19
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x+1/2, -y+1/2, -z+1/2'
6 '-x+1/2, y+1/2, z+1/2'
7 '-x, y+1/2, -z'
8 'x, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 4 0.14 0.75 0.54 1.0
F F1 8 0.16 0.06 0.35 1.0
F F2 4 0.04 0.25 0.87 1.0
| 4.7 6.1 6.9
90 90 90
Er
0.96 0.64 0.75
Er
0.46 0.86 0.25
Er
0.54 0.14 0.75
Er
0.04 0.36 0.25
F
0.35 0.16 0.44
F
0.85 0.34 0.56
F
0.15 0.66 0.06
F
0.65 0.84 0.94
F
0.63 0.54 0.25
F
0.13 0.96 0.75
F
0.87 0.04 0.25
F
0.37 0.46 0.75
F
0.35 0.16 0.06
F
0.85 0.34 0.94
F
0.15 0.66 0.44
F
0.65 0.84 0.56 | Er4F12 | Er Er Er Er F F F F F F F F F F F F 0 5 o o o 0 13 o o o 0 15 o o o 0 7 o o o 0 11 + o o 0 14 + o o 0 6 + o + 0 9 + o o 1 6 o o o 1 14 o o o 1 12 o + o 1 4 o + o 1 7 o o - 1 15 o o o 1 8 o o o 1 10 o + o 2 9 o - o 2 4 o o o 2 12 o o + 2 11 o o o 2 15 o - o 2 7 o - o 2 5 o o o 2 13 o o o 3 13 - o - 3 10 - o o 3 5 - o o 3 8 - o o 3 12 o o o 3 4 o o o 3 6 o o o 3 14 o o o 4 10 - o o 4 10 o o o 4 9 o - o 4 5 - o o 4 5 o o o 4 15 o - o 4 12 o o o 4 8 o o o 4 11 o o o 5 8 o o o 5 11 o o o 5 11 + o o 5 10 o o o 5 9 + - o 5 14 + o o 5 13 o o o 6 13 - o - 6 8 - o o 6 8 o o o 6 9 o o - 6 7 - o - 6 7 o o - 6 10 - + o 6 11 o o - 6 14 o o o 7 11 o o o 7 8 o o + 7 9 o o o 7 9 + o o 7 12 o + + 7 15 o o o 7 10 o + + 8 14 o o o 8 14 + o o 8 13 o o - 8 15 o o o 8 12 o o o 9 15 - o o 9 15 o o o 9 14 o o o 9 12 o + + 9 13 - + o 10 15 o - o 10 12 o o o 10 12 + o o 10 13 o o - 10 14 + - o 11 12 o o + 11 13 - o o 11 13 o o o 11 14 o o o 11 15 o o o 12 13 - o - 12 13 o o - 14 15 - o o 14 15 o o o | data_ErF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74
_cell_length_b 6.13
_cell_length_c 6.85
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErF3
_chemical_formula_sum 'Er4 F12'
_cell_volume 199.19
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er12 1 0.96 0.64 0.75 1.0
Er Er13 1 0.46 0.86 0.25 1.0
Er Er14 1 0.54 0.14 0.75 1.0
Er Er15 1 0.04 0.36 0.25 1.0
F F0 1 0.35 0.16 0.44 1.0
F F1 1 0.85 0.34 0.56 1.0
F F2 1 0.15 0.66 0.06 1.0
F F3 1 0.65 0.84 0.94 1.0
F F4 1 0.63 0.54 0.25 1.0
F F5 1 0.13 0.96 0.75 1.0
F F6 1 0.87 0.04 0.25 1.0
F F7 1 0.37 0.46 0.75 1.0
F F8 1 0.35 0.16 0.06 1.0
F F9 1 0.85 0.34 0.94 1.0
F F10 1 0.15 0.66 0.44 1.0
F F11 1 0.65 0.84 0.56 1.0
| Er
Er 1 4.4
Er 1 3.7 2 88
Er 2 3.7 3 51 1 180
F 4 2.3 3 19 2 114
F 1 2.3 3 37 5 -45
F 4 2.3 2 37 5 -147
F 1 2.3 6 126 3 -42
F 2 2.2 6 31 7 -40
F 8 2.9 2 53 1 -161
F 6 2.8 5 62 9 -82
F 3 2.2 6 75 5 -82
F 4 2.3 5 67 11 23
F 1 2.3 3 37 6 -134
F 4 2.3 2 37 7 -134
F 1 2.3 2 19 8 -17 | mb-log-gvrh-00047 | Pnma
Er (4c) F[Er](F)(F)(F)(F)F.[F].[F]
F (4c) F[Er](F)(F)(F)F.F[Er](F)(F)F.[F].[F]
F (8d) F[Er](F)(F)F.F[Er](F)F.F[Er]F.[F] | Er Er Er Er F F F F F F F F F F F F 4.74 6.13 6.85 90 90 90 | ErF3 is Cementite structured and crystallizes in the orthorhombic Pnma space group. Er(1) is bonded in a 8-coordinate geometry to two equivalent F(2) and six equivalent F(1) atoms. There is one shorter (2.12 Å) and one longer (2.23 Å) Er(1)-F(2) bond length. All Er(1)-F(1) bond lengths are 2.31 Å. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to three equivalent Er(1) atoms. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Er(1) atoms. |
Li Li Li Li Pd Pd O O O O O O | data_Li2PdO3
_symmetry_space_group_name_H-M C2/m
_cell_length_a 5.19
_cell_length_b 9.01
_cell_length_c 5.14
_cell_angle_alpha 90.0
_cell_angle_beta 109.29
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural Li2PdO3
_chemical_formula_sum 'Li8 Pd4 O12'
_cell_volume 227.02
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 4 0.0 0.17 0.5 1.0
Li Li1 2 0.0 0.0 0.0 1.0
Li Li2 2 0.0 0.5 0.5 1.0
Pd Pd3 4 0.0 0.33 0.0 1.0
O O4 8 0.25 0.17 0.23 1.0
O O5 4 0.23 0.5 0.24 1.0
| 5.2 5.2 5.1
80 99 59
Li
0.50 0.50 0.50
Li
0.17 0.17 0.50
Li
0.83 0.83 0.50
Li
0.00 0.00 0.00
Pd
0.33 0.33 0.00
Pd
0.67 0.67 0.00
O
0.27 0.73 0.76
O
0.08 0.58 0.23
O
0.42 0.92 0.23
O
0.92 0.42 0.77
O
0.58 0.08 0.77
O
0.73 0.27 0.24 | Li4O6Pd2 | Li Li Li Li Pd Pd O O O O O O 0 10 o o o 0 7 o o o 0 6 o o o 0 11 o o o 0 9 o o o 0 8 o o o 1 6 o - o 1 11 - o o 1 9 - o o 1 8 o - o 1 10 o o o 1 7 o o o 2 9 o o o 2 8 o o o 2 10 o + o 2 7 + o o 2 6 + o o 2 11 o + o 3 7 o - o 3 10 - o - 3 11 - o o 3 6 o - - 3 8 o - o 3 9 - o - 4 8 o - o 4 9 - o - 4 7 o o o 4 10 o o - 4 11 o o o 4 6 o o - 5 11 o o o 5 6 o o - 5 8 o o o 5 9 o o - 5 7 + o o 5 10 o + - | data_Li2PdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.2
_cell_length_b 5.2
_cell_length_c 5.14
_cell_angle_alpha 80.5
_cell_angle_beta 99.5
_cell_angle_gamma 59.92
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2PdO3
_chemical_formula_sum 'Li4 Pd2 O6'
_cell_volume 113.51
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.5 0.5 0.5 1.0
Li Li1 1 0.17 0.17 0.5 1.0
Li Li2 1 0.83 0.83 0.5 1.0
Li Li3 1 0.0 0.0 0.0 1.0
Pd Pd4 1 0.33 0.33 0.0 1.0
Pd Pd5 1 0.67 0.67 0.0 1.0
O O6 1 0.27 0.73 0.76 1.0
O O7 1 0.08 0.58 0.23 1.0
O O8 1 0.42 0.92 0.23 1.0
O O9 1 0.92 0.42 0.77 1.0
O O10 1 0.58 0.08 0.77 1.0
O O11 1 0.73 0.27 0.24 1.0
| Li
Li 1 3.0
Li 1 3.0 2 180
Li 2 3.0 1 121 3 0
Pd 2 3.0 1 60 4 0
Pd 3 3.0 1 60 5 0
O 1 2.1 2 90 3 -169
O 5 2.0 2 45 1 -58
O 6 2.0 3 45 1 58
O 3 2.1 1 47 7 85
O 2 2.1 1 47 7 -85
O 6 2.0 5 43 1 54 | mb-log-gvrh-00049 | C2/m
Li (1a) [Li][O].[O].[O].[O].[O].[O]
Li (1d) [Li][O].[O].[O].[O].[O].[O]
Pd (2g) [O][Pd]([O])([O])([O])([O])[O]
Li (2h) [Li][O].[O].[O].[O].[O].[O]
O (2i) [Pd]O[Pd].[Li][Li].[Li].[Li]
O (4j) [Li][Pd]O[Pd].[Li][Li].[Li] | Li Li Li Li Pd Pd O O O O O O 5.2 5.2 5.14 80 99 59 | Li2PdO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Pd(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with four equivalent Pd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. Both Li(1)-O(2) bond lengths are 2.20 Å. There are two shorter (2.12 Å) and two longer (2.19 Å) Li(1)-O(1) bond lengths. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with six equivalent Pd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Both Li(2)-O(2) bond lengths are 2.15 Å. All Li(2)-O(1) bond lengths are 2.10 Å. In the third Li site, Li(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Pd(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Pd(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Both Li(3)-O(2) bond lengths are 2.07 Å. All Li(3)-O(1) bond lengths are 2.18 Å. Pd(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form PdO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Pd(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. Both Pd(1)-O(2) bond lengths are 2.08 Å. There are two shorter (2.02 Å) and two longer (2.04 Å) Pd(1)-O(1) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Pd(1) atoms to form a mixture of edge and corner-sharing OLi4Pd2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Pd(1) atoms to form a mixture of edge and corner-sharing OLi4Pd2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. |
Rb Lu O O | data_RbLuO2
_symmetry_space_group_name_H-M R-3m
_cell_length_a 3.42
_cell_length_b 3.42
_cell_length_c 19.58
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 166
_chemical_formula_structural RbLuO2
_chemical_formula_sum 'Rb3 Lu3 O6'
_cell_volume 198.22
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x-y, z'
4 'y, -x+y, -z'
5 '-x+y, -x, z'
6 'x-y, x, -z'
7 'y, x, -z'
8 '-y, -x, z'
9 'x-y, -y, -z'
10 '-x+y, y, z'
11 '-x, -x+y, -z'
12 'x, x-y, z'
13 'x+2/3, y+1/3, z+1/3'
14 '-x+2/3, -y+1/3, -z+1/3'
15 '-y+2/3, x-y+1/3, z+1/3'
16 'y+2/3, -x+y+1/3, -z+1/3'
17 '-x+y+2/3, -x+1/3, z+1/3'
18 'x-y+2/3, x+1/3, -z+1/3'
19 'y+2/3, x+1/3, -z+1/3'
20 '-y+2/3, -x+1/3, z+1/3'
21 'x-y+2/3, -y+1/3, -z+1/3'
22 '-x+y+2/3, y+1/3, z+1/3'
23 '-x+2/3, -x+y+1/3, -z+1/3'
24 'x+2/3, x-y+1/3, z+1/3'
25 'x+1/3, y+2/3, z+2/3'
26 '-x+1/3, -y+2/3, -z+2/3'
27 '-y+1/3, x-y+2/3, z+2/3'
28 'y+1/3, -x+y+2/3, -z+2/3'
29 '-x+y+1/3, -x+2/3, z+2/3'
30 'x-y+1/3, x+2/3, -z+2/3'
31 'y+1/3, x+2/3, -z+2/3'
32 '-y+1/3, -x+2/3, z+2/3'
33 'x-y+1/3, -y+2/3, -z+2/3'
34 '-x+y+1/3, y+2/3, z+2/3'
35 '-x+1/3, -x+y+2/3, -z+2/3'
36 'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 3 0.0 0.0 0.0 1.0
Lu Lu1 3 -0.0 -0.0 0.5 1.0
O O2 6 0.0 0.0 0.22 1.0
| 6.8 6.8 6.8
29 29 29
Rb
0.00 0.00 0.00
Lu
0.50 0.50 0.50
O
0.78 0.78 0.78
O
0.22 0.22 0.22 | LuO2Rb | Rb Lu O O 0 3 o - o 0 3 - o o 0 3 o o - 0 0 o + - 0 0 + - o 0 0 + o - 0 2 - - o 0 2 o - - 0 2 - o - 1 2 o - o 1 2 - o o 1 2 o o - 1 3 o o + 1 3 + o o 1 3 o + o | data_RbLuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82
_cell_length_b 6.82
_cell_length_c 6.82
_cell_angle_alpha 29.03
_cell_angle_beta 29.03
_cell_angle_gamma 29.03
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbLuO2
_chemical_formula_sum 'Rb1 Lu1 O2'
_cell_volume 66.07
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb2 1 0.0 0.0 0.0 1.0
Lu Lu3 1 0.5 0.5 0.5 1.0
O O0 1 0.78 0.78 0.78 1.0
O O1 1 0.22 0.22 0.22 1.0
| Rb
Lu 1 9.8
O 2 5.4 1 180
O 1 4.4 2 0 3 90 | mb-log-gvrh-00052 | R-3m
Rb (1a) [Rb]O[Rb].[Rb]O[Rb].[O][Rb].[O][Rb].[O][Rb].[O]
Lu (1b) [O][Lu]([O])([O])([O])([O])[O]
O (2c) [Lu]O[Lu].[Rb][Rb].[Rb].[Lu] | Rb Lu O O 6.82 6.82 6.82 29 29 29 | RbLuO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Rb(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. All Rb(1)-O(1) bond lengths are 2.97 Å. Lu(1) is bonded to six equivalent O(1) atoms to form edge-sharing LuO6 octahedra. All Lu(1)-O(1) bond lengths are 2.23 Å. O(1) is bonded in a 6-coordinate geometry to three equivalent Rb(1) and three equivalent Lu(1) atoms. |
Nb Nb As As As As | data_NbAs2
_symmetry_space_group_name_H-M C2/m
_cell_length_a 9.45
_cell_length_b 3.42
_cell_length_c 7.88
_cell_angle_alpha 90.0
_cell_angle_beta 119.39
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural NbAs2
_chemical_formula_sum 'Nb4 As8'
_cell_volume 221.94
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 4 0.16 0.0 0.2 1.0
As As1 4 0.09 0.5 0.89 1.0
As As2 4 0.14 0.0 0.53 1.0
| 3.4 5.0 7.1
78 76 70
Nb
0.16 0.88 0.80
Nb
0.84 0.12 0.20
As
0.86 0.75 0.53
As
0.14 0.25 0.47
As
0.59 0.70 0.11
As
0.41 0.30 0.89 | As4Nb2 | Nb Nb As As As As 0 2 - o o 0 2 o o o 0 5 o o o 0 5 - + o 0 5 o + o 0 4 - o + 0 4 o o + 0 1 - + + 0 3 o + o 1 4 o - o 1 4 + - o 1 4 o o o 1 2 o - o 1 5 o o - 1 5 + o - 1 3 o o o 1 3 + o o 2 3 o + o 2 3 + o o 2 3 + + o 4 5 o o - 4 5 + o - 4 5 o + - | data_NbAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42
_cell_length_b 5.03
_cell_length_c 7.13
_cell_angle_alpha 78.79
_cell_angle_beta 76.14
_cell_angle_gamma 70.12
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbAs2
_chemical_formula_sum 'Nb2 As4'
_cell_volume 110.97
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb4 1 0.16 0.88 0.8 1.0
Nb Nb5 1 0.84 0.12 0.2 1.0
As As0 1 0.86 0.75 0.53 1.0
As As1 1 0.14 0.25 0.47 1.0
As As2 1 0.59 0.7 0.11 1.0
As As3 1 0.41 0.3 0.89 1.0
| Nb
Nb 1 5.9
As 1 2.7 2 44
As 2 2.7 3 69 1 0
As 2 2.8 3 52 4 96
As 1 2.8 4 52 3 -96 | mb-log-gvrh-00057 | C2/m
As (2i) [As]1[As][Nb]2345[As][Nb]675[As][Nb@@]51[As][As][Nb]184[As]2[Nb]71([As]5)([As]36)[As]8
As (2i) [As][As]1[Nb]2[Nb]1[As][Nb][As]2
Nb (2i) [As][Nb]12[As][Nb]([As]1)([As]2)([As])([As])[As].[As] | Nb Nb As As As As 3.42 5.03 7.13 78 76 70 | NbAs2 crystallizes in the monoclinic C2/m space group. Nb(1) is bonded in a 8-coordinate geometry to three equivalent As(2) and five equivalent As(1) atoms. There are two shorter (2.66 Å) and one longer (2.70 Å) Nb(1)-As(2) bond length. There are two shorter (2.71 Å) and three longer (2.78 Å) Nb(1)-As(1) bond lengths. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 5-coordinate geometry to five equivalent Nb(1) atoms. In the second As site, As(2) is bonded in a 4-coordinate geometry to three equivalent Nb(1) and one As(2) atom. The As(2)-As(2) bond length is 2.45 Å. |
Ag Ag Ag Ag S S | data_Ag2S
_symmetry_space_group_name_H-M P2_1
_cell_length_a 4.35
_cell_length_b 5.9
_cell_length_c 5.91
_cell_angle_alpha 90.0
_cell_angle_beta 104.95
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 4
_chemical_formula_structural Ag2S
_chemical_formula_sum 'Ag4 S2'
_cell_volume 146.38
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 2 0.02 0.48 0.49 1.0
Ag Ag1 2 0.09 0.55 0.01 1.0
S S2 2 0.29 0.23 0.8 1.0
| 4.3 5.9 6.4
90 116 90
Ag
0.91 0.45 0.01
Ag
0.09 0.95 0.99
Ag
0.47 0.52 0.49
Ag
0.53 0.02 0.51
S
0.51 0.77 0.80
S
0.49 0.27 0.20 | Ag4S2 | Ag Ag Ag Ag S S 0 5 o o o 0 5 + o o 0 4 o o - 0 2 o o - 0 2 + o o 0 1 + - - 0 1 + o - 1 4 - o o 1 4 o o o 1 3 - + o 1 3 o + + 1 5 o + + 2 5 o o o 2 3 o o o 2 3 o + o 2 4 o o o 3 4 o - o 3 5 o o o | data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35
_cell_length_b 5.9
_cell_length_c 6.37
_cell_angle_alpha 90.0
_cell_angle_beta 116.28
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2S
_chemical_formula_sum 'Ag4 S2'
_cell_volume 146.38
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag2 1 0.91 0.45 0.01 1.0
Ag Ag3 1 0.09 0.95 0.99 1.0
Ag Ag4 1 0.47 0.52 0.49 1.0
Ag Ag5 1 0.53 0.02 0.51 1.0
S S0 1 0.51 0.77 0.8 1.0
S S1 1 0.49 0.27 0.2 1.0
| Ag
Ag 1 9.0
Ag 1 4.3 2 14
Ag 3 3.0 1 83 2 -171
S 3 2.4 2 22 4 -108
S 4 2.4 3 53 1 -24 | mb-log-gvrh-00071 | P2_1
Ag (2a) [Ag]1[S]2[Ag]341([Ag]2)[Ag][S]4[Ag]3
Ag (2a) [Ag][S@@]1[Ag][Ag]231([S])[Ag][S@@]3[Ag]2
S (2a) [Ag][S]123[Ag]4[Ag]2[Ag]1[Ag]34 | Ag Ag Ag Ag S S 4.35 5.9 6.37 90 116 90 | Ag2S crystallizes in the monoclinic P2_1 space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a linear geometry to two equivalent S(1) atoms. There is one shorter (2.40 Å) and one longer (2.41 Å) Ag(1)-S(1) bond length. In the second Ag site, Ag(2) is bonded in a 3-coordinate geometry to three equivalent S(1) atoms. There are a spread of Ag(2)-S(1) bond distances ranging from 2.47-2.85 Å. S(1) is bonded in a 5-coordinate geometry to two equivalent Ag(1) and three equivalent Ag(2) atoms. |
Sr Sr Zn Zn Si Si | data_SrZnSi
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 4.32
_cell_length_b 4.32
_cell_length_c 9.01
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural SrZnSi
_chemical_formula_sum 'Sr2 Zn2 Si2'
_cell_volume 145.32
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 2 0.0 0.0 0.0 1.0
Zn Zn1 2 0.33 0.67 0.25 1.0
Si Si2 2 0.33 0.67 0.75 1.0
| 4.3 4.3 9.0
90 90 120
Sr
0.00 0.00 0.50
Sr
0.00 0.00 0.00
Zn
0.33 0.67 0.25
Zn
0.67 0.33 0.75
Si
0.67 0.33 0.25
Si
0.33 0.67 0.75 | Si2Sr2Zn2 | Sr Sr Zn Zn Si Si 0 2 - - o 0 2 o - o 0 2 o o o 0 5 - - o 0 5 o - o 0 5 o o o 0 4 - o o 0 4 - - o 0 4 o o o 0 3 - o o 0 3 - - o 0 3 o o o 1 5 - - - 1 5 o - - 1 5 o o - 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o - 1 3 - - - 1 3 o o - 1 4 - o o 1 4 - - o 1 4 o o o 2 4 - o o 2 4 o o o 2 4 o + o 3 5 o o o 3 5 o - o 3 5 + o o | data_SrZnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32
_cell_length_b 4.32
_cell_length_c 9.01
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrZnSi
_chemical_formula_sum 'Sr2 Zn2 Si2'
_cell_volume 145.32
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr4 1 0.0 0.0 0.5 1.0
Sr Sr5 1 0.0 0.0 0.0 1.0
Zn Zn2 1 0.33 0.67 0.25 1.0
Zn Zn3 1 0.67 0.33 0.75 1.0
Si Si0 1 0.67 0.33 0.25 1.0
Si Si1 1 0.33 0.67 0.75 1.0
| Sr
Sr 1 4.5
Zn 1 3.4 2 48
Zn 1 3.4 3 100 2 139
Si 3 2.5 1 68 2 -69
Si 4 2.5 1 68 3 70 | mb-log-gvrh-00077 | P6_3/mmc
Sr (2a) [Zn]1=[Si][Zn]=[Si][Zn]=[Si]1.[Sr][Si]1=[Zn][Si]=[Zn][Si]=[Zn]1
Zn (2c) [Sr][Si]1([Sr])([Sr])[Sr][Si@]23[Zn]1[Si]([Sr]2)[Sr]3
Si (2d) [Sr][Zn]1([Sr])[Sr][Zn@]23[Si@]1([Sr])[Zn]([Sr]2)[Sr]3 | Sr Sr Zn Zn Si Si 4.32 4.32 9.01 90 90 120 | Sr(ZnSi)3 crystallizes in the hexagonal P6_3/mmc space group. Sr(1) is bonded to six equivalent Zn(1) and six equivalent Si(1) atoms to form face-sharing SrZn6Si6 cuboctahedra. All Sr(1)-Zn(1) bond lengths are 3.34 Å. All Sr(1)-Si(1) bond lengths are 3.34 Å. Zn(1) is bonded in a 2-coordinate geometry to two equivalent Sr(1) and two equivalent Zn(1) atoms. Both Zn(1)-Zn(1) bond lengths are 0.04 Å. Si(1) is bonded in a 2-coordinate geometry to two equivalent Sr(1) and two equivalent Si(1) atoms. Both Si(1)-Si(1) bond lengths are 0.04 Å. |
Ba Ba Ba Na Na Na Bi Bi Bi | data_BaNaBi
_symmetry_space_group_name_H-M P-62m
_cell_length_a 8.74
_cell_length_b 8.74
_cell_length_c 5.17
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 189
_chemical_formula_structural BaNaBi
_chemical_formula_sum 'Ba3 Na3 Bi3'
_cell_volume 342.0
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 'y, x, z'
8 '-x, -x+y, -z'
9 'x-y, -y, z'
10 'y, x, -z'
11 '-x, -x+y, z'
12 'x-y, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 3 0.0 0.42 0.0 1.0
Na Na1 3 0.0 0.76 0.5 1.0
Bi Bi2 2 0.33 0.67 0.5 1.0
Bi Bi3 1 0.0 0.0 0.0 1.0
| 8.7 8.7 5.2
90 90 119
Ba
0.42 0.00 0.00
Ba
0.58 0.58 0.00
Ba
0.00 0.42 0.00
Na
0.76 0.00 0.50
Na
0.00 0.76 0.50
Na
0.24 0.24 0.50
Bi
0.00 0.00 0.00
Bi
0.33 0.67 0.50
Bi
0.67 0.33 0.50 | Ba3Bi3Na3 | Ba Ba Ba Na Na Na Bi Bi Bi 0 4 o - - 0 4 o - o 0 2 o - o 0 2 + o o 0 5 o o - 0 5 o o o 0 6 o o o 0 1 o o o 0 1 o - o 0 7 o - - 0 7 o - o 0 8 o o - 0 8 o o o 0 3 o o - 0 3 o o o 1 5 o o - 1 5 o o o 1 2 o o o 1 2 + o o 1 3 o + - 1 3 o + o 1 7 o o - 1 7 o o o 1 8 o o - 1 8 o o o 1 4 + o - 1 4 + o o 1 6 + + o 2 8 - o - 2 8 - o o 2 3 - o - 2 3 - o o 2 4 o o - 2 4 o o o 2 5 o o - 2 5 o o o 2 6 o o o 2 7 o o - 2 7 o o o 3 7 o - o 3 8 o o o 3 4 + - o 3 6 + o o 3 6 + o + 3 5 + o o 4 8 - o o 4 6 o + o 4 6 o + + 4 7 o o o 4 5 o + o 5 6 o o o 5 6 o o + 5 7 o o o 5 8 o o o | data_BaNaBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74
_cell_length_b 8.74
_cell_length_c 5.17
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNaBi
_chemical_formula_sum 'Ba3 Na3 Bi3'
_cell_volume 342.0
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba3 1 0.42 0.0 0.0 1.0
Ba Ba4 1 0.58 0.58 0.0 1.0
Ba Ba5 1 0.0 0.42 0.0 1.0
Na Na0 1 0.76 0.0 0.5 1.0
Na Na1 1 0.0 0.76 0.5 1.0
Na Na2 1 0.24 0.24 0.5 1.0
Bi Bi6 1 0.0 0.0 0.0 1.0
Bi Bi7 1 0.33 0.67 0.5 1.0
Bi Bi8 1 0.67 0.33 0.5 1.0
| Ba
Ba 1 4.5
Ba 2 4.5 1 88
Na 1 4.0 2 101 3 -138
Na 3 4.0 2 101 1 138
Na 2 4.0 1 57 3 51
Bi 6 3.3 1 58 3 40
Bi 5 3.4 6 30 2 -41
Bi 4 3.4 6 30 2 41 | mb-log-gvrh-00090 | P-62m
Bi (1a) [Na][Bi]([Na])[Na].[Na][Na].[Na][Ba].[Ba].[Ba]
Bi (2d) [Na][Bi]([Na])[Na].[Ba][Ba][Ba].[Ba][Ba].[Ba]
Ba (3f) [Na][Bi]([Na])[Na].[Na][Bi].[Na][Bi].[Ba][Bi].[Na].[Bi]
Na (3g) [Ba][Bi]([Ba])[Ba].[Na][Bi][Ba][Bi]([Ba][Bi]([Na])[Na])[Ba] | Ba Ba Ba Na Na Na Bi Bi Bi 8.74 8.74 5.17 90 90 120 | Na3Ba3Bi7 crystallizes in the hexagonal P-62m space group. Na(1) is bonded to two equivalent Bi(1) and two equivalent Bi(2) atoms to form a mixture of distorted edge and corner-sharing NaBi4 tetrahedra. Both Na(1)-Bi(1) bond lengths are 3.35 Å. Both Na(1)-Bi(2) bond lengths are 3.33 Å. Ba(1) is bonded in a 5-coordinate geometry to one Bi(2) and four equivalent Bi(1) atoms. The Ba(1)-Bi(2) bond length is 3.67 Å. All Ba(1)-Bi(1) bond lengths are 3.65 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(2) is bonded in a 9-coordinate geometry to six equivalent Na(1) and three equivalent Ba(1) atoms. In the second Bi site, Bi(1) is bonded in a 2-coordinate geometry to one Na(1), two equivalent Ba(1), and two equivalent Bi(1) atoms. Both Bi(1)-Bi(1) bond lengths are 0.09 Å. |
K K K K Ag Ag Sb Sb | data_K2AgSb
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 10.61
_cell_length_b 8.38
_cell_length_c 6.36
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural K2AgSb
_chemical_formula_sum 'K8 Ag4 Sb4'
_cell_volume 565.26
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z+1/2'
4 'x, y, -z+1/2'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y, -z+1/2'
8 'x, -y, z+1/2'
9 'x+1/2, y+1/2, z'
10 '-x+1/2, -y+1/2, -z'
11 '-x+1/2, -y+1/2, z+1/2'
12 'x+1/2, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x+1/2, y+1/2, -z+1/2'
16 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 8 0.17 0.15 0.75 1.0
Ag Ag1 4 0.0 0.5 0.0 1.0
Sb Sb2 4 0.0 0.23 0.25 1.0
| 6.4 6.8 6.8
103 90 90
K
0.25 0.68 0.02
K
0.75 0.32 0.98
K
0.25 0.02 0.68
K
0.75 0.98 0.32
Ag
0.00 0.50 0.50
Ag
0.50 0.50 0.50
Sb
0.25 0.23 0.23
Sb
0.75 0.77 0.77 | Ag2K4Sb2 | K K K K Ag Ag Sb Sb 0 2 o o - 0 2 o + - 0 2 o + o 0 4 o o - 0 4 o o o 0 6 o o o 0 6 o + o 0 1 - o - 0 1 o o - 0 7 - o - 0 7 o o - 0 3 - o o 0 3 o o o 0 5 o o - 0 5 o o o 1 2 o o o 1 2 + o o 1 7 o - o 1 7 o o o 1 3 o - o 1 3 o - + 1 3 o o + 1 6 o o + 1 6 + o + 1 5 o o o 1 5 o o + 1 4 + o o 1 4 + o + 2 4 o - o 2 4 o o o 2 3 - - o 2 3 o - o 2 7 - - o 2 7 o - o 2 5 o - o 2 5 o o o 2 6 o o o 2 6 o o + 3 5 o o o 3 5 o + o 3 6 o + o 3 6 + + o 3 7 o o - 3 7 o o o 3 4 + o o 3 4 + + o 4 5 - o o 4 5 o o o 4 7 - o o 4 6 o o o 5 6 o o o 5 7 o o o | data_K2AgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36
_cell_length_b 6.76
_cell_length_c 6.76
_cell_angle_alpha 103.42
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2AgSb
_chemical_formula_sum 'K4 Ag2 Sb2'
_cell_volume 282.63
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25 0.68 0.02 1.0
K K1 1 0.75 0.32 0.98 1.0
K K2 1 0.25 0.02 0.68 1.0
K K3 1 0.75 0.98 0.32 1.0
Ag Ag4 1 0.0 0.5 0.5 1.0
Ag Ag5 1 0.5 0.5 0.5 1.0
Sb Sb6 1 0.25 0.23 0.23 1.0
Sb Sb7 1 0.75 0.77 0.77 1.0
| K
K 1 8.0
K 2 4.0 1 60
K 1 4.0 2 60 3 180
Ag 1 4.0 3 30 4 -104
Ag 5 3.2 2 38 3 -119
Sb 6 2.7 5 54 3 70
Sb 6 2.7 2 61 4 -19 | mb-log-gvrh-00097 | Cmcm
Ag (2b) [Sb]1[Ag][Ag]21[Sb][Ag]2.[K][K].[K][K]
Sb (2c) [K][Sb]1[Ag][Ag]1.[K][K].[K][K].[K][K].[K]
K (4g) [K][Sb]1[Ag][Ag]1.[K][Sb]([Ag]=[Ag][Sb]([K])[K])[K].[K][Sb][K].[K] | K K K K Ag Ag Sb Sb 6.36 6.76 6.76 103 90 90 | K2AgSb crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 6-coordinate geometry to four equivalent Ag(1) and four equivalent Sb(1) atoms. There are two shorter (3.79 Å) and two longer (4.05 Å) K(1)-Ag(1) bond lengths. There are a spread of K(1)-Sb(1) bond distances ranging from 3.64-3.72 Å. Ag(1) is bonded to eight equivalent K(1), two equivalent Ag(1), and two equivalent Sb(1) atoms to form a mixture of distorted face, edge, and corner-sharing AgK8Ag2Sb2 cuboctahedra. Both Ag(1)-Ag(1) bond lengths are 3.18 Å. Both Ag(1)-Sb(1) bond lengths are 2.77 Å. Sb(1) is bonded in a 10-coordinate geometry to eight equivalent K(1) and two equivalent Ag(1) atoms. |
Na Na Na Na Al Al Al Al O O O O O O O O | data_NaAlO2
_symmetry_space_group_name_H-M Pna2_1
_cell_length_a 5.46
_cell_length_b 7.06
_cell_length_c 5.29
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 33
_chemical_formula_structural NaAlO2
_chemical_formula_sum 'Na4 Al4 O8'
_cell_volume 204.02
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-x+1/2, y+1/2, z+1/2'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 4 0.07 0.62 0.99 1.0
Al Al1 4 0.06 0.13 0.0 1.0
O O2 4 0.03 0.08 0.33 1.0
O O3 4 0.13 0.67 0.43 1.0
| 5.3 5.5 7.1
90 90 90
Na
0.49 0.43 0.12
Na
0.99 0.07 0.62
Na
0.99 0.57 0.88
Na
0.49 0.93 0.38
Al
0.00 0.56 0.37
Al
0.50 0.44 0.63
Al
0.50 0.94 0.87
Al
0.00 0.06 0.13
O
0.93 0.87 0.33
O
0.43 0.13 0.67
O
0.43 0.63 0.83
O
0.93 0.37 0.17
O
0.33 0.53 0.42
O
0.33 0.03 0.08
O
0.83 0.97 0.92
O
0.83 0.47 0.58 | Al4Na4O8 | Na Na Na Na Al Al Al Al O O O O O O O O 0 13 o o o 0 10 o o - 0 12 o o o 0 11 o o o 1 8 o - o 1 14 o - o 1 15 o o o 1 9 + o o 2 15 o o o 2 11 o o + 2 14 o o o 2 10 + o o 3 12 o o o 3 13 o + o 3 9 o + o 3 8 o o o 4 11 - o o 4 15 - o o 4 8 - o o 4 12 o o o 5 9 o o o 5 12 o o o 5 10 o o o 5 15 o o o 6 10 o o o 6 9 o + o 6 13 o + + 6 14 o o o 7 14 - - - 7 8 - - o 7 11 - o o 7 13 o o o | data_NaAlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29
_cell_length_b 5.46
_cell_length_c 7.06
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAlO2
_chemical_formula_sum 'Na4 Al4 O8'
_cell_volume 204.02
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na8 1 0.49 0.43 0.12 1.0
Na Na9 1 0.99 0.07 0.62 1.0
Na Na10 1 0.99 0.57 0.88 1.0
Na Na11 1 0.49 0.93 0.38 1.0
Al Al12 1 0.0 0.56 0.37 1.0
Al Al13 1 0.5 0.44 0.63 1.0
Al Al14 1 0.5 0.94 0.87 1.0
Al Al15 1 0.0 0.06 0.13 1.0
O O0 1 0.93 0.87 0.33 1.0
O O1 1 0.43 0.13 0.67 1.0
O O2 1 0.43 0.63 0.83 1.0
O O3 1 0.93 0.37 0.17 1.0
O O4 1 0.33 0.53 0.42 1.0
O O5 1 0.33 0.03 0.08 1.0
O O6 1 0.83 0.97 0.92 1.0
O O7 1 0.83 0.47 0.58 1.0
| Na
Na 1 4.8
Na 2 3.3 1 94
Na 1 3.3 3 54 2 180
Al 1 3.2 4 61 2 100
Al 3 3.2 4 41 5 11
Al 6 3.2 3 61 4 -57
Al 5 3.2 1 61 6 -113
O 4 2.4 1 79 6 92
O 6 1.8 2 65 5 70
O 6 1.8 7 25 10 13
O 1 2.4 9 53 2 -50
O 6 1.8 5 24 1 24
O 8 1.8 1 44 13 -130
O 7 1.8 3 44 11 177
O 6 1.8 3 46 2 -53 | mb-log-gvrh-00098 | Pna2_1
O (4a) [Al]O[Al].[Na][Na]
O (4a) [Na][Al]O[Al][Na]
Al (4a) [O][Al]([O])([O])[O]
Na (4a) [O][Na].[O].[O].[O].[O] | Na Na Na Na Al Al Al Al O O O O O O O O 5.29 5.46 7.06 90 90 90 | NaAlO2 crystallizes in the orthorhombic Pna2_1 space group. Na(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form NaO4 tetrahedra that share corners with four equivalent Na(1)O4 tetrahedra and corners with eight equivalent Al(1)O4 tetrahedra. There is one shorter (2.35 Å) and one longer (2.36 Å) Na(1)-O(1) bond length. There is one shorter (2.34 Å) and one longer (2.38 Å) Na(1)-O(2) bond length. Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AlO4 tetrahedra that share corners with four equivalent Al(1)O4 tetrahedra and corners with eight equivalent Na(1)O4 tetrahedra. There is one shorter (1.79 Å) and one longer (1.80 Å) Al(1)-O(1) bond length. There is one shorter (1.76 Å) and one longer (1.79 Å) Al(1)-O(2) bond length. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1) and two equivalent Al(1) atoms to form distorted corner-sharing ONa2Al2 trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Na(1) and two equivalent Al(1) atoms. |
Ba Ba Ba Al Al Sn Sn | data_Ba3(AlSn)2
_symmetry_space_group_name_H-M Immm
_cell_length_a 4.63
_cell_length_b 5.28
_cell_length_c 20.85
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 71
_chemical_formula_structural Ba3(AlSn)2
_chemical_formula_sum 'Ba6 Al4 Sn4'
_cell_volume 509.54
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z'
4 'x, y, -z'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y, -z'
8 'x, -y, z'
9 'x+1/2, y+1/2, z+1/2'
10 '-x+1/2, -y+1/2, -z+1/2'
11 '-x+1/2, -y+1/2, z+1/2'
12 'x+1/2, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z+1/2'
14 '-x+1/2, y+1/2, z+1/2'
15 '-x+1/2, y+1/2, -z+1/2'
16 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 4 0.0 0.0 0.18 1.0
Ba Ba1 2 0.0 0.5 0.5 1.0
Al Al2 4 0.0 0.5 0.06 1.0
Sn Sn3 4 0.0 0.0 0.36 1.0
| 4.6 5.3 11.0
103 102 89
Ba
0.50 0.00 0.00
Ba
0.82 0.82 0.64
Ba
0.18 0.18 0.36
Al
0.94 0.44 0.88
Al
0.06 0.56 0.12
Sn
0.36 0.36 0.73
Sn
0.64 0.64 0.27 | Al2Ba3Sn2 | Ba Ba Ba Al Al Sn Sn 0 5 o - - 0 5 o o - 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 1 - - - 0 1 o - - 0 4 o - o 0 4 o o o 0 4 + - o 0 4 + o o 0 2 o o o 0 2 + o o 0 6 o - o 0 6 o o o 1 6 o o o 1 5 o o o 1 5 o + o 1 5 + o o 1 5 + + o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 6 - - o 2 6 - o o 2 6 o - o 2 6 o o o 2 5 o o o 3 5 o o o 3 5 + o o 3 4 + o + 4 6 - o o 4 6 o o o | data_Ba3(AlSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63
_cell_length_b 5.28
_cell_length_c 11.0
_cell_angle_alpha 103.88
_cell_angle_beta 102.15
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3(AlSn)2
_chemical_formula_sum 'Ba3 Al2 Sn2'
_cell_volume 254.77
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba4 1 0.5 0.0 0.0 1.0
Ba Ba5 1 0.82 0.82 0.64 1.0
Ba Ba6 1 0.18 0.18 0.36 1.0
Al Al0 1 0.94 0.44 0.88 1.0
Al Al1 1 0.06 0.56 0.12 1.0
Sn Sn2 1 0.36 0.36 0.73 1.0
Sn Sn3 1 0.64 0.64 0.27 1.0
| Ba
Ba 1 7.1
Ba 1 4.4 2 38
Al 2 3.6 3 91 1 -127
Al 3 3.6 1 54 2 79
Sn 4 2.8 2 67 3 -33
Sn 5 2.8 3 67 2 33 | mb-log-gvrh-00102 | Immm
Ba (1b) [Ba]1[Al]2[Al][Sn@]34[Ba][Sn@@]5([Al]1[Al][Sn@]1([Ba][Sn@]2([Al]=[Al]4)[Ba]1)[Al]=[Al]5)[Ba]3
Ba (2i) [Al]1[Sn][Ba][Sn]2([Ba][Sn]1)[Ba][Sn]1[Al][Sn]([Ba]2)[Ba]1
Sn (2i) [Ba][Ba][Al]123[Ba][Sn@@]43[Al]([Ba]1)([Ba]2)([Ba]4)[Ba]
Al (2j) [Al][Al]([Sn])[Sn] | Ba Ba Ba Al Al Sn Sn 4.63 5.28 11.0 103 102 90 | Ba3(AlSn)2 crystallizes in the orthorhombic Immm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to two equivalent Al(1) and five equivalent Sn(1) atoms. Both Ba(1)-Al(1) bond lengths are 3.64 Å. There are four shorter (3.61 Å) and one longer (3.75 Å) Ba(1)-Sn(1) bond length. In the second Ba site, Ba(2) is bonded to eight equivalent Al(1) and four equivalent Sn(1) atoms to form a mixture of edge and face-sharing BaAl8Sn4 cuboctahedra. All Ba(2)-Al(1) bond lengths are 3.73 Å. All Ba(2)-Sn(1) bond lengths are 3.94 Å. Al(1) is bonded in a 9-coordinate geometry to two equivalent Ba(1), four equivalent Ba(2), one Al(1), and two equivalent Sn(1) atoms. The Al(1)-Al(1) bond length is 2.50 Å. Both Al(1)-Sn(1) bond lengths are 2.85 Å. Sn(1) is bonded in a 9-coordinate geometry to two equivalent Ba(2), five equivalent Ba(1), and two equivalent Al(1) atoms. |
K K K K Na Na Al Al P P P P | data_K2NaAlP2
_symmetry_space_group_name_H-M Ibam
_cell_length_a 6.67
_cell_length_b 14.7
_cell_length_c 6.32
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 72
_chemical_formula_structural K2NaAlP2
_chemical_formula_sum 'K8 Na4 Al4 P8'
_cell_volume 619.19
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z'
4 'x, y, -z'
5 'x, -y, -z+1/2'
6 '-x, y, z+1/2'
7 '-x, y, -z+1/2'
8 'x, -y, z+1/2'
9 'x+1/2, y+1/2, z+1/2'
10 '-x+1/2, -y+1/2, -z+1/2'
11 '-x+1/2, -y+1/2, z+1/2'
12 'x+1/2, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x+1/2, y+1/2, -z'
16 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 8 0.24 0.32 0.0 1.0
Na Na1 4 0.0 0.5 0.25 1.0
Al Al2 4 0.0 0.0 0.25 1.0
P P3 8 0.2 0.09 0.0 1.0
| 6.3 6.7 8.7
112 111 90
K
0.82 0.08 0.65
K
0.18 0.92 0.35
K
0.68 0.43 0.35
K
0.32 0.57 0.65
Na
0.25 0.50 0.00
Na
0.75 0.50 0.00
Al
0.75 0.00 0.00
Al
0.25 0.00 0.00
P
0.09 0.29 0.18
P
0.59 0.89 0.18
P
0.41 0.11 0.82
P
0.91 0.71 0.82 | Al2K4Na2P4 | K K K K Na Na Al Al P P P P 0 9 o - o 0 2 o - o 0 2 o o o 0 1 o - o 0 1 + - o 0 6 o o + 0 11 o o o 0 11 o - o 0 5 o o + 0 10 o o o 0 10 + o o 0 7 + o + 0 8 + o + 0 4 + o + 1 9 - o o 1 9 o o o 1 5 - o o 1 11 - o - 1 8 o + o 1 8 o o o 1 6 - + o 1 4 o o o 1 3 o o o 1 3 o + o 1 7 o + o 1 10 o + o 2 7 o o o 2 10 o o - 2 8 o o o 2 8 + o o 2 9 o o o 2 9 o - o 2 4 o o o 2 3 o o o 2 3 + o o 2 6 o o o 2 5 o o o 2 11 o o o 3 8 o o o 3 4 o o + 3 10 o + o 3 10 o o o 3 7 o + + 3 11 - o o 3 11 o o o 3 5 o o + 3 6 o + + 3 9 o o + 4 8 o o o 4 7 o + o 4 7 o o o 4 11 - o - 4 5 - o o 4 5 o o o 4 10 o o - 4 9 o o o 5 10 o o - 5 6 o + o 5 6 o o o 5 9 o o o 5 8 + o o 5 11 o o - 6 9 o - o 6 10 o o - 6 11 o - - 6 8 + o o 7 11 - - - 7 8 o o o 7 9 o - o 7 10 o o - | data_K2NaAlP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32
_cell_length_b 6.67
_cell_length_c 8.67
_cell_angle_alpha 112.62
_cell_angle_beta 111.38
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaAlP2
_chemical_formula_sum 'K4 Na2 Al2 P4'
_cell_volume 309.59
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K8 1 0.82 0.08 0.65 1.0
K K9 1 0.18 0.92 0.35 1.0
K K10 1 0.68 0.43 0.35 1.0
K K11 1 0.32 0.57 0.65 1.0
Na Na0 1 0.25 0.5 0.0 1.0
Na Na1 1 0.75 0.5 0.0 1.0
Al Al2 1 0.75 0.0 0.0 1.0
Al Al3 1 0.25 0.0 0.0 1.0
P P4 1 0.09 0.29 0.18 1.0
P P5 1 0.59 0.89 0.18 1.0
P P6 1 0.41 0.11 0.82 1.0
P P7 1 0.91 0.71 0.82 1.0
| K
K 1 7.6
K 1 4.0 2 28
K 3 3.8 2 56 1 0
Na 2 3.4 3 49 4 -133
Na 5 3.2 3 63 2 126
Al 6 3.3 3 62 5 -106
Al 7 3.2 5 47 3 91
P 8 2.5 5 58 3 81
P 5 2.9 6 57 2 24
P 1 3.4 4 56 9 -113
P 4 3.4 3 56 1 69 | mb-log-gvrh-00117 | Ibam
Al (2a) [P][Al]([P])([P])[P]
Na (2b) [Na]P([Al]P([K])[Na])[K].[K][P][Al]P([K])[Na]
K (4j) [K]P([K])[K].[Na][P][Al][P]([Al][P][Na])([K])[K].[P]
P (4j) [K][Al](P([K])([Al])([Na])[Na])[K].[K] | K K K K Na Na Al Al P P P P 6.32 6.67 8.67 112 111 90 | K2NaAlP2 crystallizes in the orthorhombic Ibam space group. K(1) is bonded in a 4-coordinate geometry to four equivalent P(1) atoms. There are a spread of K(1)-P(1) bond distances ranging from 3.34-3.45 Å. Na(1) is bonded in a 4-coordinate geometry to four equivalent P(1) atoms. All Na(1)-P(1) bond lengths are 2.87 Å. Al(1) is bonded to four equivalent P(1) atoms to form distorted edge-sharing AlP4 tetrahedra. All Al(1)-P(1) bond lengths are 2.45 Å. P(1) is bonded in a 8-coordinate geometry to four equivalent K(1), two equivalent Na(1), and two equivalent Al(1) atoms. |
K Y O O | data_KYO2
_symmetry_space_group_name_H-M R-3m
_cell_length_a 3.49
_cell_length_b 3.49
_cell_length_c 18.8
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 166
_chemical_formula_structural KYO2
_chemical_formula_sum 'K3 Y3 O6'
_cell_volume 198.41
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x-y, z'
4 'y, -x+y, -z'
5 '-x+y, -x, z'
6 'x-y, x, -z'
7 'y, x, -z'
8 '-y, -x, z'
9 'x-y, -y, -z'
10 '-x+y, y, z'
11 '-x, -x+y, -z'
12 'x, x-y, z'
13 'x+2/3, y+1/3, z+1/3'
14 '-x+2/3, -y+1/3, -z+1/3'
15 '-y+2/3, x-y+1/3, z+1/3'
16 'y+2/3, -x+y+1/3, -z+1/3'
17 '-x+y+2/3, -x+1/3, z+1/3'
18 'x-y+2/3, x+1/3, -z+1/3'
19 'y+2/3, x+1/3, -z+1/3'
20 '-y+2/3, -x+1/3, z+1/3'
21 'x-y+2/3, -y+1/3, -z+1/3'
22 '-x+y+2/3, y+1/3, z+1/3'
23 '-x+2/3, -x+y+1/3, -z+1/3'
24 'x+2/3, x-y+1/3, z+1/3'
25 'x+1/3, y+2/3, z+2/3'
26 '-x+1/3, -y+2/3, -z+2/3'
27 '-y+1/3, x-y+2/3, z+2/3'
28 'y+1/3, -x+y+2/3, -z+2/3'
29 '-x+y+1/3, -x+2/3, z+2/3'
30 'x-y+1/3, x+2/3, -z+2/3'
31 'y+1/3, x+2/3, -z+2/3'
32 '-y+1/3, -x+2/3, z+2/3'
33 'x-y+1/3, -y+2/3, -z+2/3'
34 '-x+y+1/3, y+2/3, z+2/3'
35 '-x+1/3, -x+y+2/3, -z+2/3'
36 'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 3 0.0 0.0 0.0 1.0
Y Y1 3 -0.0 -0.0 0.5 1.0
O O2 6 0.0 0.0 0.23 1.0
| 6.6 6.6 6.6
30 30 30
K
0.00 0.00 0.00
Y
0.50 0.50 0.50
O
0.23 0.23 0.23
O
0.77 0.77 0.77 | KO2Y | K Y O O 0 2 o - o 0 2 - o o 0 2 o o - 0 3 - - o 0 3 o - - 0 3 - o - 1 3 o - o 1 3 - o o 1 3 o o - 1 2 o o + 1 2 + o o 1 2 o + o | data_KYO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58
_cell_length_b 6.58
_cell_length_c 6.58
_cell_angle_alpha 30.76
_cell_angle_beta 30.76
_cell_angle_gamma 30.76
_symmetry_Int_Tables_number 1
_chemical_formula_structural KYO2
_chemical_formula_sum 'K1 Y1 O2'
_cell_volume 66.14
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K2 1 0.0 0.0 0.0 1.0
Y Y3 1 0.5 0.5 0.5 1.0
O O0 1 0.23 0.23 0.23 1.0
O O1 1 0.77 0.77 0.77 1.0
| K
Y 1 9.4
O 1 4.3 2 0
O 2 5.1 3 180 1 90 | mb-log-gvrh-00120 | R-3m
K (1a) [K]O[K].[K]O[K].[O][K].[O][K].[O][K].[O]
Y (1b) [O][Y]([O])([O])([O])([O])[O]
O (2c) [Y]O[Y].[K][K].[K].[Y] | K Y O O 6.58 6.58 6.58 30 30 30 | KYO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. K(1) is bonded to six equivalent O(1) atoms to form distorted KO6 octahedra that share corners with six equivalent Y(1)O6 octahedra, edges with six equivalent K(1)O6 octahedra, and edges with six equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. All K(1)-O(1) bond lengths are 2.80 Å. Y(1) is bonded to six equivalent O(1) atoms to form YO6 octahedra that share corners with six equivalent K(1)O6 octahedra, edges with six equivalent K(1)O6 octahedra, and edges with six equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Y(1)-O(1) bond lengths are 2.34 Å. O(1) is bonded to three equivalent K(1) and three equivalent Y(1) atoms to form a mixture of edge and corner-sharing OK3Y3 octahedra. The corner-sharing octahedra are not tilted. |
B As O O O O | data_BAsO4
_symmetry_space_group_name_H-M I-4
_cell_length_a 4.59
_cell_length_b 4.59
_cell_length_c 6.88
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 82
_chemical_formula_structural BAsO4
_chemical_formula_sum 'B2 As2 O8'
_cell_volume 144.65
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'y, -x, -z'
3 '-x, -y, z'
4 '-y, x, -z'
5 'x+1/2, y+1/2, z+1/2'
6 'y+1/2, -x+1/2, -z+1/2'
7 '-x+1/2, -y+1/2, z+1/2'
8 '-y+1/2, x+1/2, -z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 2 0.0 0.5 0.75 1.0
As As1 2 0.0 0.0 0.0 1.0
O O2 8 0.16 0.28 0.87 1.0
| 4.6 4.6 4.7
119 119 90
B
0.25 0.75 0.50
As
0.00 0.00 0.00
O
0.14 0.71 0.73
O
0.29 0.41 0.27
O
0.59 0.02 0.73
O
0.98 0.86 0.27 | AsBO4 | B As O O O O 0 2 o o o 0 5 - o o 0 3 o o o 0 4 o + o 1 4 - o - 1 2 o - - 1 5 - - o 1 3 o o o | data_BAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59
_cell_length_b 4.59
_cell_length_c 4.73
_cell_angle_alpha 119.02
_cell_angle_beta 119.02
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural BAsO4
_chemical_formula_sum 'B1 As1 O4'
_cell_volume 72.32
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.25 0.75 0.5 1.0
As As5 1 0.0 0.0 0.0 1.0
O O1 1 0.14 0.71 0.73 1.0
O O2 1 0.29 0.41 0.27 1.0
O O3 1 0.59 0.02 0.73 1.0
O O4 1 0.98 0.86 0.27 1.0
| B
As 1 2.9
O 1 1.5 2 87
O 1 1.5 2 29 3 136
O 2 3.1 4 79 3 -78
O 4 3.8 1 92 2 163 | mb-log-gvrh-00124 | I-4
As (1a) [O][As]([O])[O].[O]
B (1d) [O][B]([O])([O])[O]
O (4g) [B]O[As] | B As O O O O 4.59 4.59 4.73 119 119 90 | BAsO4 crystallizes in the tetragonal I-4 space group. B(1) is bonded to four equivalent O(1) atoms to form BO4 tetrahedra that share corners with four equivalent As(1)O4 tetrahedra. All B(1)-O(1) bond lengths are 1.50 Å. As(1) is bonded to four equivalent O(1) atoms to form AsO4 tetrahedra that share corners with four equivalent B(1)O4 tetrahedra. All As(1)-O(1) bond lengths are 1.73 Å. O(1) is bonded in a bent 120 degrees geometry to one B(1) and one As(1) atom. |
Rb Rb Au Au S S | data_RbAuS
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 6.74
_cell_length_b 8.16
_cell_length_c 7.1
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural RbAuS
_chemical_formula_sum 'Rb4 Au4 S4'
_cell_volume 390.68
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z+1/2'
4 'x, y, -z+1/2'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y, -z+1/2'
8 'x, -y, z+1/2'
9 'x+1/2, y+1/2, z'
10 '-x+1/2, -y+1/2, -z'
11 '-x+1/2, -y+1/2, z+1/2'
12 'x+1/2, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x+1/2, y+1/2, -z+1/2'
16 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 4 0.0 0.38 0.25 1.0
Au Au1 4 0.0 0.0 0.0 1.0
S S2 4 0.0 0.19 0.75 1.0
| 5.3 5.3 7.1
90 90 100
Rb
0.62 0.38 0.25
Rb
0.38 0.62 0.75
Au
0.00 0.00 0.00
Au
0.00 0.00 0.50
S
0.19 0.81 0.25
S
0.81 0.19 0.75 | Au2Rb2S2 | Rb Rb Au Au S S 0 2 o o o 0 2 + o o 0 2 + + o 0 3 o o o 0 3 + o o 0 3 + + o 0 4 o - o 0 4 o o o 0 4 + o o 0 1 o o - 0 1 o o o 0 5 o o - 0 5 o o o 1 3 o o o 1 3 o + o 1 3 + + o 1 2 o o + 1 2 o + + 1 2 + + + 1 5 - o o 1 5 o o o 1 5 o + o 1 4 o o o 1 4 o o + 2 5 - o - 2 4 o - o 3 5 - o o 3 4 o - o | data_RbAuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29
_cell_length_b 5.29
_cell_length_c 7.1
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 100.88
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbAuS
_chemical_formula_sum 'Rb2 Au2 S2'
_cell_volume 195.34
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb2 1 0.62 0.38 0.25 1.0
Rb Rb3 1 0.38 0.62 0.75 1.0
Au Au4 1 0.0 0.0 0.0 1.0
Au Au5 1 0.0 0.0 0.5 1.0
S S0 1 0.19 0.81 0.25 1.0
S S1 1 0.81 0.19 0.75 1.0
| Rb
Rb 1 4.1
Au 1 3.9 2 105
Au 3 3.5 1 63 2 -30
S 1 3.6 2 60 3 62
S 2 3.6 1 60 4 90 | mb-log-gvrh-00126 | Cmcm
Au (2a) [S][Au][S]
S (2c) [Au]S[Au]
Rb (2c) [Rb][S]([Au])[Au].[Rb]S[Au].[Rb]S[Au].[Au]S[Au].[S] | Rb Rb Au Au S S 5.29 5.29 7.1 90 90 100 | RbAuS crystallizes in the orthorhombic Cmcm space group. Rb(1) is bonded in a 5-coordinate geometry to six equivalent Au(1) and five equivalent S(1) atoms. There are two shorter (3.57 Å) and four longer (3.93 Å) Rb(1)-Au(1) bond lengths. There are a spread of Rb(1)-S(1) bond distances ranging from 3.42-3.87 Å. Au(1) is bonded to six equivalent Rb(1) and two equivalent S(1) atoms to form a mixture of distorted face, edge, and corner-sharing AuRb6S2 hexagonal bipyramids. Both Au(1)-S(1) bond lengths are 2.36 Å. S(1) is bonded in a 7-coordinate geometry to five equivalent Rb(1) and two equivalent Au(1) atoms. |
Ca Ca Ca Ca Ca Ca As As As As As As | data_CaAs
_symmetry_space_group_name_H-M P-62m
_cell_length_a 7.92
_cell_length_b 7.92
_cell_length_c 5.92
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 189
_chemical_formula_structural CaAs
_chemical_formula_sum 'Ca6 As6'
_cell_volume 321.32
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 'y, x, z'
8 '-x, -x+y, -z'
9 'x-y, -y, z'
10 'y, x, -z'
11 '-x, -x+y, z'
12 'x-y, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 3 0.0 0.32 0.0 1.0
Ca Ca1 3 0.0 0.65 0.5 1.0
As As2 4 0.33 0.67 0.22 1.0
As As3 2 0.0 0.0 0.29 1.0
| 7.9 7.9 5.9
90 90 119
Ca
0.32 0.00 0.00
Ca
0.68 0.68 0.00
Ca
0.00 0.32 0.00
Ca
0.65 0.00 0.50
Ca
0.35 0.35 0.50
Ca
0.00 0.65 0.50
As
0.00 0.00 0.29
As
0.00 0.00 0.71
As
0.33 0.67 0.22
As
0.33 0.67 0.78
As
0.67 0.33 0.78
As
0.67 0.33 0.22 | As6Ca6 | Ca Ca Ca Ca Ca Ca As As As As As As 0 7 o o - 0 6 o o o 0 9 o - - 0 8 o - o 0 10 o o - 0 11 o o o 1 9 o o - 1 8 o o o 1 10 o o - 1 11 o o o 1 7 + + - 1 6 + + o 2 10 - o - 2 11 - o o 2 7 o o - 2 6 o o o 2 9 o o - 2 8 o o o 3 8 o - o 3 9 o - o 3 11 o o o 3 10 o o o 3 6 + o o 3 7 + o o 4 6 o o o 4 7 o o o 4 8 o o o 4 9 o o o 4 11 o o o 4 10 o o o 5 11 - o o 5 10 - o o 5 6 o + o 5 7 o + o 5 8 o o o 5 9 o o o 6 7 o o - 6 7 o o o 8 9 o o - 8 9 o o o 10 11 o o o 10 11 o o + | data_CaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92
_cell_length_b 7.92
_cell_length_c 5.92
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAs
_chemical_formula_sum 'Ca6 As6'
_cell_volume 321.32
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.32 0.0 0.0 1.0
Ca Ca1 1 0.68 0.68 0.0 1.0
Ca Ca2 1 0.0 0.32 0.0 1.0
Ca Ca3 1 0.65 0.0 0.5 1.0
Ca Ca4 1 0.35 0.35 0.5 1.0
Ca Ca5 1 0.0 0.65 0.5 1.0
As As6 1 0.0 0.0 0.29 1.0
As As7 1 0.0 0.0 0.71 1.0
As As8 1 0.33 0.67 0.22 1.0
As As9 1 0.33 0.67 0.78 1.0
As As10 1 0.67 0.33 0.78 1.0
As As11 1 0.67 0.33 0.22 1.0
| Ca
Ca 1 4.7
Ca 1 4.3 2 62
Ca 1 4.0 2 88 3 -132
Ca 2 4.0 1 54 3 68
Ca 3 4.0 5 68 2 -105
As 3 3.0 1 44 5 -64
As 7 2.5 5 65 1 133
As 2 3.0 3 39 5 -69
As 5 3.1 6 43 9 104
As 5 3.1 4 43 10 4
As 2 3.0 1 39 5 69 | mb-log-gvrh-00139 | P-62m
As (2e) [Ca][As]1[Ca][As]([Ca]1)[As]([Ca])[Ca].[Ca]
Ca (3f) [As]1[As][Ca]1.[As][As].[As].[As]
Ca (3g) [As]1[As][Ca]1.[As].[As].[As].[As]
As (4h) [Ca][As]1[Ca][Ca][As]2[As]([Ca][Ca]1)[Ca]2 | Ca Ca Ca Ca Ca Ca As As As As As As 7.92 7.92 5.92 90 90 120 | Ca3As7 crystallizes in the hexagonal P-62m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to two equivalent As(2) and four equivalent As(1) atoms. Both Ca(1)-As(2) bond lengths are 3.06 Å. All Ca(1)-As(1) bond lengths are 2.96 Å. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent As(2) and four equivalent As(1) atoms. Both Ca(2)-As(2) bond lengths are 3.04 Å. All Ca(2)-As(1) bond lengths are 3.03 Å. There are two inequivalent As sites. In the first As site, As(2) is bonded in a 7-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), and one As(2) atom. The As(2)-As(2) bond length is 2.49 Å. In the second As site, As(1) is bonded in a 2-coordinate geometry to one Ca(1), one Ca(2), and two equivalent As(1) atoms. Both As(1)-As(1) bond lengths are 0.08 Å. |
Ba Ba Ba Ba Ba Ba Na Na N N | data_Ba3NaN
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 8.52
_cell_length_b 8.52
_cell_length_c 7.0
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural Ba3NaN
_chemical_formula_sum 'Ba6 Na2 N2'
_cell_volume 440.35
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 6 0.14 0.29 0.75 1.0
Na Na1 2 0.33 0.67 0.25 1.0
N N2 2 0.0 0.0 0.0 1.0
| 8.5 8.5 7.0
90 90 119
Ba
0.86 0.71 0.25
Ba
0.71 0.86 0.75
Ba
0.86 0.14 0.25
Ba
0.14 0.86 0.75
Ba
0.14 0.29 0.75
Ba
0.29 0.14 0.25
Na
0.67 0.33 0.75
Na
0.33 0.67 0.25
N
0.00 0.00 0.50
N
0.00 0.00 0.00 | Ba6N2Na2 | Ba Ba Ba Ba Ba Ba Na Na N N 0 9 + + o 0 8 + + o 0 6 o o o 0 6 o o - 0 7 + o o 0 7 o o o 1 8 + + o 1 9 + + + 1 6 o o o 1 6 o + o 1 7 o o + 1 7 o o o 2 9 + o o 2 8 + o o 2 6 o o o 2 6 o o - 2 7 + o o 2 7 o - o 3 8 o + o 3 9 o + + 3 6 o + o 3 6 - o o 3 7 o o + 3 7 o o o 4 8 o o o 4 9 o o + 4 6 o o o 4 6 - o o 4 7 o o + 4 7 o o o 5 9 o o o 5 8 o o o 5 6 o o o 5 6 o o - 5 7 o - o 5 7 o o o | data_Ba3NaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52
_cell_length_b 8.52
_cell_length_c 7.0
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3NaN
_chemical_formula_sum 'Ba6 Na2 N2'
_cell_volume 440.35
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba4 1 0.86 0.71 0.25 1.0
Ba Ba5 1 0.71 0.86 0.75 1.0
Ba Ba6 1 0.86 0.14 0.25 1.0
Ba Ba7 1 0.14 0.86 0.75 1.0
Ba Ba8 1 0.14 0.29 0.75 1.0
Ba Ba9 1 0.29 0.14 0.25 1.0
Na Na2 1 0.67 0.33 0.75 1.0
Na Na3 1 0.33 0.67 0.25 1.0
N N0 1 0.0 0.0 0.5 1.0
N N1 1 0.0 0.0 0.0 1.0
| Ba
Ba 1 4.1
Ba 1 4.8 2 117
Ba 2 4.8 1 117 3 -112
Ba 2 4.8 4 60 1 -73
Ba 5 4.1 3 35 1 89
Na 5 4.3 2 55 6 59
Na 1 4.3 6 55 2 -59
N 6 2.8 5 42 7 129
N 6 2.8 9 79 8 -93 | mb-log-gvrh-00141 | P6_3/mmc
N (2a) [Ba]1[Ba][N]21[Ba][Ba]2.[Ba].[Ba]
Na (2c) [Ba]1[Ba][Ba]1.[Ba][Ba][Ba][Ba].[Ba][Ba][Ba][Ba].[Na].[Ba]
Ba (6h) [N][Ba][N] | Ba Ba Ba Ba Ba Ba Na Na N N 8.52 8.52 7.0 90 90 120 | (Na)3NBa6 crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two Na clusters and one NBa6 ribbon oriented in the (np.int64(0), np.int64(0), np.int64(1)) direction. In each Na cluster, Na(1) is bonded in a 2-coordinate geometry to two equivalent Na(1) atoms. Both Na(1)-Na(1) bond lengths are 0.09 Å. In the NBa6 ribbon, Ba(1) is bonded in a distorted single-bond geometry to one Ba(1) and two equivalent N(1) atoms. The Ba(1)-Ba(1) bond length is 0.09 Å. Both Ba(1)-N(1) bond lengths are 2.76 Å. N(1) is bonded to twelve equivalent Ba(1) atoms to form face-sharing NBa12 cuboctahedra. |
Tl Sb F F F F F F | data_TlSbF6
_symmetry_space_group_name_H-M R-3m
_cell_length_a 7.95
_cell_length_b 7.95
_cell_length_c 8.02
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 166
_chemical_formula_structural TlSbF6
_chemical_formula_sum 'Tl3 Sb3 F18'
_cell_volume 439.39
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x-y, z'
4 'y, -x+y, -z'
5 '-x+y, -x, z'
6 'x-y, x, -z'
7 'y, x, -z'
8 '-y, -x, z'
9 'x-y, -y, -z'
10 '-x+y, y, z'
11 '-x, -x+y, -z'
12 'x, x-y, z'
13 'x+2/3, y+1/3, z+1/3'
14 '-x+2/3, -y+1/3, -z+1/3'
15 '-y+2/3, x-y+1/3, z+1/3'
16 'y+2/3, -x+y+1/3, -z+1/3'
17 '-x+y+2/3, -x+1/3, z+1/3'
18 'x-y+2/3, x+1/3, -z+1/3'
19 'y+2/3, x+1/3, -z+1/3'
20 '-y+2/3, -x+1/3, z+1/3'
21 'x-y+2/3, -y+1/3, -z+1/3'
22 '-x+y+2/3, y+1/3, z+1/3'
23 '-x+2/3, -x+y+1/3, -z+1/3'
24 'x+2/3, x-y+1/3, z+1/3'
25 'x+1/3, y+2/3, z+2/3'
26 '-x+1/3, -y+2/3, -z+2/3'
27 '-y+1/3, x-y+2/3, z+2/3'
28 'y+1/3, -x+y+2/3, -z+2/3'
29 '-x+y+1/3, -x+2/3, z+2/3'
30 'x-y+1/3, x+2/3, -z+2/3'
31 'y+1/3, x+2/3, -z+2/3'
32 '-y+1/3, -x+2/3, z+2/3'
33 'x-y+1/3, -y+2/3, -z+2/3'
34 '-x+y+1/3, y+2/3, z+2/3'
35 '-x+1/3, -x+y+2/3, -z+2/3'
36 'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 3 0.0 0.0 0.0 1.0
Sb Sb1 3 0.0 0.0 0.5 1.0
F F2 18 0.11 0.55 0.31 1.0
| 5.3 5.3 5.3
96 96 96
Tl
0.00 0.00 0.00
Sb
0.50 0.50 0.50
F
0.75 0.75 0.42
F
0.75 0.42 0.75
F
0.25 0.58 0.25
F
0.25 0.25 0.58
F
0.58 0.25 0.25
F
0.42 0.75 0.75 | F6SbTl | Tl Sb F F F F F F 0 7 - - - 0 7 o - - 0 3 - - - 0 3 - o - 0 2 - - - 0 2 - - o 0 6 - o o 0 6 o o o 0 4 o - o 0 4 o o o 0 5 o o - 0 5 o o o 1 5 o o o 1 4 o o o 1 7 o o o 1 6 o o o 1 3 o o o 1 2 o o o | data_TlSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31
_cell_length_b 5.31
_cell_length_c 5.31
_cell_angle_alpha 96.9
_cell_angle_beta 96.9
_cell_angle_gamma 96.9
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlSbF6
_chemical_formula_sum 'Tl1 Sb1 F6'
_cell_volume 146.46
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl7 1 0.0 0.0 0.0 1.0
Sb Sb6 1 0.5 0.5 0.5 1.0
F F0 1 0.75 0.75 0.42 1.0
F F1 1 0.75 0.42 0.75 1.0
F F2 1 0.25 0.58 0.25 1.0
F F3 1 0.25 0.25 0.58 1.0
F F4 1 0.58 0.25 0.25 1.0
F F5 1 0.42 0.75 0.75 1.0
| Tl
Sb 1 4.0
F 2 1.9 1 126
F 2 1.9 3 89 1 136
F 2 1.9 3 91 1 -44
F 2 1.9 5 89 4 -6
F 2 1.9 5 89 6 89
F 2 1.9 4 89 3 -89 | mb-log-gvrh-00142 | R-3m
Tl (1a) [F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[Tl]
Sb (1b) F[Sb](F)F.[F].[F].[F]
F (6h) F[Sb](F)F | Tl Sb F F F F F F 5.31 5.31 5.31 96 96 96 | TlSbF12 is Indium-derived structured and crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of three SbF12 clusters and three Tl clusters. In each SbF12 cluster, Sb(1) is bonded in a cuboctahedral geometry to twelve equivalent F(1) atoms. All Sb(1)-F(1) bond lengths are 1.92 Å. F(1) is bonded in a distorted L-shaped geometry to one Sb(1) and one F(1) atom. The F(1)-F(1) bond length is 0.08 Å. In each Tl cluster, Tl(1) is bonded in a 1-coordinate geometry to atoms. |
Ba Ti F F F F F F | data_BaTiF6
_symmetry_space_group_name_H-M R-3m
_cell_length_a 7.54
_cell_length_b 7.54
_cell_length_c 7.35
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 166
_chemical_formula_structural BaTiF6
_chemical_formula_sum 'Ba3 Ti3 F18'
_cell_volume 361.63
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x-y, z'
4 'y, -x+y, -z'
5 '-x+y, -x, z'
6 'x-y, x, -z'
7 'y, x, -z'
8 '-y, -x, z'
9 'x-y, -y, -z'
10 '-x+y, y, z'
11 '-x, -x+y, -z'
12 'x, x-y, z'
13 'x+2/3, y+1/3, z+1/3'
14 '-x+2/3, -y+1/3, -z+1/3'
15 '-y+2/3, x-y+1/3, z+1/3'
16 'y+2/3, -x+y+1/3, -z+1/3'
17 '-x+y+2/3, -x+1/3, z+1/3'
18 'x-y+2/3, x+1/3, -z+1/3'
19 'y+2/3, x+1/3, -z+1/3'
20 '-y+2/3, -x+1/3, z+1/3'
21 'x-y+2/3, -y+1/3, -z+1/3'
22 '-x+y+2/3, y+1/3, z+1/3'
23 '-x+2/3, -x+y+1/3, -z+1/3'
24 'x+2/3, x-y+1/3, z+1/3'
25 'x+1/3, y+2/3, z+2/3'
26 '-x+1/3, -y+2/3, -z+2/3'
27 '-y+1/3, x-y+2/3, z+2/3'
28 'y+1/3, -x+y+2/3, -z+2/3'
29 '-x+y+1/3, -x+2/3, z+2/3'
30 'x-y+1/3, x+2/3, -z+2/3'
31 'y+1/3, x+2/3, -z+2/3'
32 '-y+1/3, -x+2/3, z+2/3'
33 'x-y+1/3, -y+2/3, -z+2/3'
34 '-x+y+1/3, y+2/3, z+2/3'
35 '-x+1/3, -x+y+2/3, -z+2/3'
36 'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 3 0.0 0.0 0.0 1.0
Ti Ti1 3 0.0 0.0 0.5 1.0
F F2 18 0.1 0.55 0.32 1.0
| 5.0 5.0 5.0
97 97 97
Ba
0.00 0.00 0.00
Ti
0.50 0.50 0.50
F
0.42 0.77 0.77
F
0.77 0.77 0.42
F
0.58 0.23 0.23
F
0.23 0.58 0.23
F
0.23 0.23 0.58
F
0.77 0.42 0.77 | BaF6Ti | Ba Ti F F F F F F 0 7 - - - 0 7 - o - 0 3 - - - 0 3 - - o 0 2 - - - 0 2 o - - 0 4 - o o 0 4 o o o 0 5 o - o 0 5 o o o 0 6 o o - 0 6 o o o 1 6 o o o 1 5 o o o 1 2 o o o 1 4 o o o 1 7 o o o 1 3 o o o | data_BaTiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99
_cell_length_b 4.99
_cell_length_c 4.99
_cell_angle_alpha 97.96
_cell_angle_beta 97.96
_cell_angle_gamma 97.96
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTiF6
_chemical_formula_sum 'Ba1 Ti1 F6'
_cell_volume 120.54
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba7 1 0.0 0.0 0.0 1.0
Ti Ti6 1 0.5 0.5 0.5 1.0
F F0 1 0.42 0.77 0.77 1.0
F F1 1 0.77 0.77 0.42 1.0
F F2 1 0.58 0.23 0.23 1.0
F F3 1 0.23 0.58 0.23 1.0
F F4 1 0.23 0.23 0.58 1.0
F F5 1 0.77 0.42 0.77 1.0
| Ba
Ti 1 3.7
F 2 1.9 1 127
F 2 1.9 3 87 1 136
F 2 1.9 4 93 1 44
F 2 1.9 5 87 4 92
F 2 1.9 5 87 6 88
F 2 1.9 3 87 4 88 | mb-log-gvrh-00156 | R-3m
Ba (1a) F[Ba]F.[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]
Ti (1b) F[Ti](F)(F)(F)(F)F
F (6h) F[Ti](F)F | Ba Ti F F F F F F 4.99 4.99 4.99 97 97 97 | BaTiF6 crystallizes in the trigonal R-3m space group. Ba(1) is bonded to twelve equivalent F(1) atoms to form BaF12 cuboctahedra that share corners with six equivalent Ti(1)F6 octahedra, edges with six equivalent Ba(1)F12 cuboctahedra, and faces with two equivalent Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are six shorter (2.83 Å) and six longer (2.97 Å) Ba(1)-F(1) bond lengths. Ti(1) is bonded to six equivalent F(1) atoms to form TiF6 octahedra that share corners with six equivalent Ba(1)F12 cuboctahedra and faces with two equivalent Ba(1)F12 cuboctahedra. All Ti(1)-F(1) bond lengths are 1.90 Å. F(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Ti(1) atom. |
Ba Sn F F F F F F | data_BaSnF6
_symmetry_space_group_name_H-M R-3
_cell_length_a 7.61
_cell_length_b 7.61
_cell_length_c 7.54
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 148
_chemical_formula_structural BaSnF6
_chemical_formula_sum 'Ba3 Sn3 F18'
_cell_volume 377.97
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x-y, z'
4 'y, -x+y, -z'
5 '-x+y, -x, z'
6 'x-y, x, -z'
7 'x+2/3, y+1/3, z+1/3'
8 '-x+2/3, -y+1/3, -z+1/3'
9 '-y+2/3, x-y+1/3, z+1/3'
10 'y+2/3, -x+y+1/3, -z+1/3'
11 '-x+y+2/3, -x+1/3, z+1/3'
12 'x-y+2/3, x+1/3, -z+1/3'
13 'x+1/3, y+2/3, z+2/3'
14 '-x+1/3, -y+2/3, -z+2/3'
15 '-y+1/3, x-y+2/3, z+2/3'
16 'y+1/3, -x+y+2/3, -z+2/3'
17 '-x+y+1/3, -x+2/3, z+2/3'
18 'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 3 0.0 0.0 0.0 1.0
Sn Sn1 3 0.0 0.0 0.5 1.0
F F2 18 0.08 0.85 0.66 1.0
| 5.1 5.1 5.1
97 97 97
Ba
0.00 0.00 0.00
Sn
0.50 0.50 0.50
F
0.43 0.82 0.75
F
0.82 0.75 0.43
F
0.25 0.57 0.18
F
0.18 0.25 0.57
F
0.57 0.18 0.25
F
0.75 0.43 0.82 | BaF6Sn | Ba Sn F F F F F F 0 7 - - - 0 7 - o - 0 3 - - - 0 3 - - o 0 2 - - - 0 2 o - - 0 6 - o o 0 6 o o o 0 4 o - o 0 4 o o o 0 5 o o - 0 5 o o o 1 5 o o o 1 4 o o o 1 2 o o o 1 6 o o o 1 7 o o o 1 3 o o o | data_BaSnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06
_cell_length_b 5.06
_cell_length_c 5.06
_cell_angle_alpha 97.47
_cell_angle_beta 97.47
_cell_angle_gamma 97.47
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSnF6
_chemical_formula_sum 'Ba1 Sn1 F6'
_cell_volume 125.99
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba7 1 0.0 0.0 0.0 1.0
Sn Sn6 1 0.5 0.5 0.5 1.0
F F0 1 0.43 0.82 0.75 1.0
F F1 1 0.82 0.75 0.43 1.0
F F2 1 0.25 0.57 0.18 1.0
F F3 1 0.18 0.25 0.57 1.0
F F4 1 0.57 0.18 0.25 1.0
F F5 1 0.75 0.43 0.82 1.0
| Ba
Sn 1 3.8
F 2 2.0 1 128
F 2 2.0 3 86 1 137
F 2 2.0 3 94 4 -94
F 2 2.0 5 86 3 94
F 2 2.0 5 86 6 86
F 2 2.0 3 86 4 86 | mb-log-gvrh-00157 | R-3
Ba (1a) F[Ba]F.[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]
Sn (1b) F[Sn](F)(F)F.[F].[F]
F (6f) F[Sn](F)F | Ba Sn F F F F F F 5.06 5.06 5.06 97 97 97 | BaSnF6 crystallizes in the trigonal R-3 space group. Ba(1) is bonded to twelve equivalent F(1) atoms to form BaF12 cuboctahedra that share corners with six equivalent Sn(1)F6 octahedra, edges with six equivalent Ba(1)F12 cuboctahedra, and faces with two equivalent Sn(1)F6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are six shorter (2.89 Å) and six longer (2.99 Å) Ba(1)-F(1) bond lengths. Sn(1) is bonded to six equivalent F(1) atoms to form SnF6 octahedra that share corners with six equivalent Ba(1)F12 cuboctahedra and faces with two equivalent Ba(1)F12 cuboctahedra. All Sn(1)-F(1) bond lengths are 1.96 Å. F(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Sn(1) atom. |
Na Na Na Na Li Li Li Li Te Te Te Te | data_NaLiTe
_symmetry_space_group_name_H-M Pnma
_cell_length_a 7.74
_cell_length_b 4.61
_cell_length_c 8.37
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 62
_chemical_formula_structural NaLiTe
_chemical_formula_sum 'Na4 Li4 Te4'
_cell_volume 298.27
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x+1/2, -y+1/2, -z+1/2'
6 '-x+1/2, y+1/2, z+1/2'
7 '-x, y+1/2, -z'
8 'x, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 4 0.02 0.25 0.82 1.0
Li Li1 4 0.14 0.25 0.43 1.0
Te Te2 4 0.22 0.75 0.61 1.0
| 4.6 7.7 8.4
90 90 90
Na
0.75 0.48 0.68
Na
0.25 0.02 0.18
Na
0.75 0.98 0.82
Na
0.25 0.52 0.32
Li
0.25 0.64 0.93
Li
0.25 0.14 0.57
Li
0.75 0.36 0.07
Li
0.75 0.86 0.43
Te
0.25 0.78 0.61
Te
0.25 0.28 0.89
Te
0.75 0.72 0.11
Te
0.75 0.22 0.39 | Li4Na4Te4 | Na Na Na Na Li Li Li Li Te Te Te Te 0 5 o o o 0 5 + o o 0 9 o o o 0 9 + o o 0 8 o o o 0 8 + o o 0 3 o o o 0 3 + o o 0 4 o o o 0 4 + o o 0 11 o o o 0 6 o o + 0 7 o o o 1 10 - - o 1 10 o - o 1 2 - - - 1 2 o - - 1 7 - - o 1 7 o - o 1 6 - o o 1 6 o o o 1 11 - o o 1 11 o o o 1 4 o - - 1 9 o o - 1 5 o o o 2 8 o o o 2 8 + o o 2 4 o o o 2 4 + o o 2 5 o + o 2 5 + + o 2 9 o + o 2 9 + + o 2 7 o o o 2 10 o o + 2 6 o + + 3 6 - o o 3 6 o o o 3 11 - o o 3 11 o o o 3 10 - o o 3 10 o o o 3 7 - o o 3 7 o o o 3 5 o o o 3 4 o o - 3 8 o o o 4 6 - o + 4 6 o o + 4 10 - o + 4 10 o o + 4 9 o o o 4 8 o o o 5 7 - - o 5 7 o - o 5 11 - o o 5 11 o o o 5 8 o - o 5 9 o o o 6 9 o o - 6 9 + o - 6 11 o o o 6 10 o o o 7 8 o o o 7 8 + o o 7 10 o o o 7 11 o + o | data_NaLiTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61
_cell_length_b 7.74
_cell_length_c 8.37
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLiTe
_chemical_formula_sum 'Na4 Li4 Te4'
_cell_volume 298.27
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na4 1 0.75 0.48 0.68 1.0
Na Na5 1 0.25 0.02 0.18 1.0
Na Na6 1 0.75 0.98 0.82 1.0
Na Na7 1 0.25 0.52 0.32 1.0
Li Li0 1 0.25 0.64 0.93 1.0
Li Li1 1 0.25 0.14 0.57 1.0
Li Li2 1 0.75 0.36 0.07 1.0
Li Li3 1 0.75 0.86 0.43 1.0
Te Te8 1 0.25 0.78 0.61 1.0
Te Te9 1 0.25 0.28 0.89 1.0
Te Te10 1 0.75 0.72 0.11 1.0
Te Te11 1 0.75 0.22 0.39 1.0
| Na
Na 1 6.0
Na 1 4.0 2 141
Na 1 3.9 2 41 3 0
Li 1 3.3 3 59 4 -88
Li 2 3.4 4 57 1 37
Li 4 3.3 2 59 6 125
Li 3 3.4 1 57 4 -37
Te 8 2.8 5 28 4 53
Te 5 2.9 6 32 1 -111
Te 7 2.9 8 32 4 111
Te 6 2.8 7 28 1 -53 | mb-log-gvrh-00159 | Pnma
Te (4c) [Li][Te][Li].[Li][Na].[Li][Na].[Na].[Na].[Na]
Na (4c) [Li][Te][Li].[Li][Te][Li].[Li][Te].[Li][Te].[Na][Te].[Na].[Na]
Li (4c) [Li][Te][Li].[Na][Te][Na].[Li][Te].[Na][Te].[Na].[Na].[Na] | Na Na Na Na Li Li Li Li Te Te Te Te 4.61 7.74 8.37 90 90 90 | NaLiTe crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 5-coordinate geometry to five equivalent Te(1) atoms. There are a spread of Na(1)-Te(1) bond distances ranging from 3.15-3.32 Å. Li(1) is bonded to four equivalent Te(1) atoms to form a mixture of edge and corner-sharing LiTe4 tetrahedra. There are a spread of Li(1)-Te(1) bond distances ranging from 2.81-2.89 Å. Te(1) is bonded in a 9-coordinate geometry to five equivalent Na(1) and four equivalent Li(1) atoms. |
Na Na Na Na Cu Cu P P | data_Na2CuP
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 8.69
_cell_length_b 6.94
_cell_length_c 5.25
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural Na2CuP
_chemical_formula_sum 'Na8 Cu4 P4'
_cell_volume 316.62
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z+1/2'
4 'x, y, -z+1/2'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y, -z+1/2'
8 'x, -y, z+1/2'
9 'x+1/2, y+1/2, z'
10 '-x+1/2, -y+1/2, -z'
11 '-x+1/2, -y+1/2, z+1/2'
12 'x+1/2, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x+1/2, y+1/2, -z+1/2'
16 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 8 0.17 0.14 0.75 1.0
Cu Cu1 4 0.0 0.5 0.0 1.0
P P2 4 0.0 0.24 0.25 1.0
| 5.2 5.6 5.6
102 90 90
Na
0.25 0.68 0.03
Na
0.75 0.32 0.97
Na
0.25 0.03 0.68
Na
0.75 0.97 0.32
Cu
0.50 0.50 0.50
Cu
0.00 0.50 0.50
P
0.75 0.76 0.76
P
0.25 0.24 0.24 | Cu2Na4P2 | Na Na Na Na Cu Cu P P 0 5 o o - 0 5 o o o 0 1 - o - 0 1 o o - 0 6 - o - 0 6 o o - 0 3 - o o 0 3 o o o 0 4 o o - 0 4 o o o 0 2 o o - 0 2 o + - 0 2 o + o 0 7 o o o 0 7 o + o 1 2 o o o 1 2 + o o 1 7 o o + 1 7 + o + 1 4 o o o 1 4 o o + 1 6 o - o 1 6 o o o 1 3 o - o 1 3 o - + 1 3 o o + 1 5 + o o 1 5 + o + 2 5 o - o 2 5 o o o 2 3 - - o 2 3 o - o 2 6 - - o 2 6 o - o 2 4 o - o 2 4 o o o 2 7 o o o 2 7 o o + 3 4 o o o 3 4 o + o 3 7 o + o 3 7 + + o 3 6 o o - 3 6 o o o 3 5 + o o 3 5 + + o 4 7 o o o 4 5 o o o 4 5 + o o 4 6 o o o 5 6 - o o 5 7 o o o | data_Na2CuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25
_cell_length_b 5.56
_cell_length_c 5.56
_cell_angle_alpha 102.76
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2CuP
_chemical_formula_sum 'Na4 Cu2 P2'
_cell_volume 158.31
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.25 0.68 0.03 1.0
Na Na1 1 0.75 0.32 0.97 1.0
Na Na2 1 0.25 0.03 0.68 1.0
Na Na3 1 0.75 0.97 0.32 1.0
Cu Cu6 1 0.5 0.5 0.5 1.0
Cu Cu7 1 0.0 0.5 0.5 1.0
P P4 1 0.75 0.76 0.76 1.0
P P5 1 0.25 0.24 0.24 1.0
| Na
Na 1 6.6
Na 2 3.3 1 60
Na 1 3.3 2 60 3 180
Cu 1 3.3 2 0 4 -10
Cu 5 2.6 1 66 3 -41
P 5 2.2 2 61 4 -20
P 5 2.2 6 54 3 71 | mb-log-gvrh-00169 | Cmcm
Cu (2b) [Cu]1[P][Cu]21[Cu][P]2
P (2c) [Na][Cu]1[Cu]P1[Na].[Na][Na].[Na][Na].[Na][Na]
Na (4g) [Na]P([Cu]=[Cu]P([Na])[Na])[Na].[Cu][Cu]P([Na])[Na].[Na][P][Na] | Na Na Na Na Cu Cu P P 5.25 5.56 5.56 102 90 90 | Na2CuP crystallizes in the orthorhombic Cmcm space group. Na(1) is bonded in a 4-coordinate geometry to four equivalent P(1) atoms. There are a spread of Na(1)-P(1) bond distances ranging from 2.99-3.09 Å. Cu(1) is bonded in a distorted linear geometry to two equivalent P(1) atoms. Both Cu(1)-P(1) bond lengths are 2.23 Å. P(1) is bonded in a 10-coordinate geometry to eight equivalent Na(1) and two equivalent Cu(1) atoms. |
K K Au Au Au | data_K2Au3
_symmetry_space_group_name_H-M Immm
_cell_length_a 4.97
_cell_length_b 5.61
_cell_length_c 10.21
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 71
_chemical_formula_structural K2Au3
_chemical_formula_sum 'K4 Au6'
_cell_volume 284.22
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z'
4 'x, y, -z'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y, -z'
8 'x, -y, z'
9 'x+1/2, y+1/2, z+1/2'
10 '-x+1/2, -y+1/2, -z+1/2'
11 '-x+1/2, -y+1/2, z+1/2'
12 'x+1/2, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z+1/2'
14 '-x+1/2, y+1/2, z+1/2'
15 '-x+1/2, y+1/2, -z+1/2'
16 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 4 0.0 0.0 0.31 1.0
Au Au1 4 0.0 0.25 0.0 1.0
Au Au2 2 0.0 0.5 0.5 1.0
| 5.0 5.6 6.3
116 113 89
K
0.19 0.69 0.39
K
0.81 0.31 0.61
Au
0.00 0.00 0.00
Au
0.50 0.25 1.00
Au
0.50 0.75 0.00 | Au3K2 | K K Au Au Au 0 2 o o o 0 2 o + o 0 2 o + + 0 2 + + + 0 3 - o - 0 3 o o - 0 3 o + o 0 1 - o - 0 1 - o o 0 1 - + o 0 1 o o o 0 1 o + o 0 4 - o o 0 4 o o o 0 4 o o + 1 2 o o o 1 2 + o o 1 2 + o + 1 2 + + + 1 3 o o - 1 3 o o o 1 3 + o o 1 4 o - o 1 4 o o + 1 4 + o + 2 4 - - o 2 4 o - o 2 3 - o - 2 3 o o - 3 4 o o + 3 4 o - + | data_K2Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97
_cell_length_b 5.61
_cell_length_c 6.33
_cell_angle_alpha 116.32
_cell_angle_beta 113.1
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Au3
_chemical_formula_sum 'K2 Au3'
_cell_volume 142.11
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.19 0.69 0.39 1.0
K K1 1 0.81 0.31 0.61 1.0
Au Au2 1 0.0 0.0 0.0 1.0
Au Au3 1 0.5 0.25 1.0 1.0
Au Au4 1 0.5 0.75 0.0 1.0
| K
K 1 3.9
Au 1 3.4 2 65
Au 2 3.5 1 90 3 -90
Au 1 3.5 3 90 2 90 | mb-log-gvrh-00172 | Immm
Au (1b) [K][Au]1[Au]([Au]21([K])([K])[Au]([Au]2([K])[K])[K])([K])[K]
Au (2g) [K][Au]1([K])[Au]2([Au]1([Au]2([K])[K])[K])([K])[Au]
K (2i) [K][Au]1=[Au]([K])[Au]=[Au][Au]=[Au]1[K].[K][Au]1[Au]2[Au]1([Au]2[K])[K] | K K Au Au Au 4.97 5.61 6.33 116 113 90 | K2Au3 crystallizes in the orthorhombic Immm space group. K(1) is bonded in a 8-coordinate geometry to four equivalent Au(2) and six equivalent Au(1) atoms. There are two shorter (3.41 Å) and two longer (4.02 Å) K(1)-Au(2) bond lengths. There are four shorter (3.45 Å) and two longer (3.46 Å) K(1)-Au(1) bond lengths. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 10-coordinate geometry to six equivalent K(1), two equivalent Au(1), and two equivalent Au(2) atoms. Both Au(1)-Au(1) bond lengths are 2.81 Å. Both Au(1)-Au(2) bond lengths are 2.85 Å. In the second Au site, Au(2) is bonded in a 12-coordinate geometry to eight equivalent K(1) and four equivalent Au(1) atoms. |
Ba P P Pd Pd | data_Ba(PPd)2
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 4.31
_cell_length_b 4.31
_cell_length_c 5.73
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 123
_chemical_formula_structural Ba(PPd)2
_chemical_formula_sum 'Ba1 P2 Pd2'
_cell_volume 106.47
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.0 0.0 0.0 1.0
P P1 2 0.5 0.5 0.29 1.0
Pd Pd2 2 0.0 0.5 0.5 1.0
| 4.3 4.3 5.7
90 90 90
Ba
0.00 0.00 0.00
P
0.50 0.50 0.71
P
0.50 0.50 0.29
Pd
0.50 0.00 0.50
Pd
0.00 0.50 0.50 | BaP2Pd2 | Ba P P Pd Pd 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 2 o o o 2 4 o o o 2 4 + o o 2 3 o o o 2 3 o + o | data_Ba(PPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31
_cell_length_b 4.31
_cell_length_c 5.73
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(PPd)2
_chemical_formula_sum 'Ba1 P2 Pd2'
_cell_volume 106.47
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba4 1 0.0 0.0 0.0 1.0
P P0 1 0.5 0.5 0.71 1.0
P P1 1 0.5 0.5 0.29 1.0
Pd Pd2 1 0.5 0.0 0.5 1.0
Pd Pd3 1 0.0 0.5 0.5 1.0
| Ba
P 1 5.1
P 2 2.4 1 37
Pd 2 2.5 3 61 1 45
Pd 2 2.5 3 61 4 -90 | mb-log-gvrh-00173 | P4/mmm
Ba (1a) [P]1[Pd@]23[Pd@@]41[P][Pd@]14[Pd@@]3([P]2)[P]1.[Ba]1P2[Pd@@]34[Pd@@]52P1[Pd@@]15[Pd@@]4([P]3)[P]1
Pd (2e) [Pd]1[P@]23[P@]41[Pd]2[Pd]1234[Pd]3[P@@]41[P@@]23[Pd]4
P (2h) [Pd@@]123[Pd@]45P672[Pd@@]21P346[Pd@]572.[P] | Ba P P Pd Pd 4.31 4.31 5.73 90 90 90 | Ba(PdP)2 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 16-coordinate geometry to eight equivalent Pd(1) and eight equivalent P(1) atoms. All Ba(1)-Pd(1) bond lengths are 3.59 Å. All Ba(1)-P(1) bond lengths are 3.47 Å. Pd(1) is bonded to four equivalent Ba(1), four equivalent Pd(1), and four equivalent P(1) atoms to form a mixture of distorted face, edge, and corner-sharing PdBa4P4Pd4 cuboctahedra. All Pd(1)-Pd(1) bond lengths are 3.05 Å. All Pd(1)-P(1) bond lengths are 2.47 Å. P(1) is bonded in a 9-coordinate geometry to four equivalent Ba(1), four equivalent Pd(1), and one P(1) atom. The P(1)-P(1) bond length is 2.41 Å. |
Zr Zr Zr As As As Ru Ru Ru | data_ZrAsRu
_symmetry_space_group_name_H-M P-62m
_cell_length_a 6.64
_cell_length_b 6.64
_cell_length_c 3.94
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 189
_chemical_formula_structural ZrAsRu
_chemical_formula_sum 'Zr3 As3 Ru3'
_cell_volume 150.66
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 'y, x, z'
8 '-x, -x+y, -z'
9 'x-y, -y, z'
10 'y, x, -z'
11 '-x, -x+y, z'
12 'x-y, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 3 0.0 0.58 0.5 1.0
As As1 2 0.33 0.67 0.0 1.0
As As2 1 0.0 0.0 0.5 1.0
Ru Ru3 3 0.0 0.24 0.0 1.0
| 6.6 6.6 3.9
90 90 120
Zr
0.42 0.42 0.50
Zr
0.58 0.00 0.50
Zr
0.00 0.58 0.50
As
0.00 0.00 0.50
As
0.67 0.33 0.00
As
0.33 0.67 0.00
Ru
0.00 0.24 0.00
Ru
0.24 0.00 0.00
Ru
0.76 0.76 0.00 | As3Ru3Zr3 | Zr Zr Zr As As As Ru Ru Ru 0 6 o o o 0 6 o o + 0 3 o o o 0 5 o o o 0 5 o o + 0 1 o + o 0 1 o o o 0 2 o o o 0 2 + o o 0 7 o o o 0 7 o o + 0 4 o o o 0 4 o o + 0 8 o o o 0 8 o o + 1 5 o - o 1 5 o - + 1 2 o - o 1 2 + o o 1 7 o o o 1 7 o o + 1 4 o o o 1 4 o o + 1 8 o - o 1 8 o - + 1 6 + o o 1 6 + o + 1 3 + o o 2 4 - o o 2 4 - o + 2 8 - o o 2 8 - o + 2 3 o + o 2 6 o o o 2 6 o o + 2 7 o + o 2 7 o + + 2 5 o o o 2 5 o o + 3 8 - - o 3 8 - - + 3 6 o o o 3 6 o o + 3 7 o o o 3 7 o o + 4 7 o o o 4 8 o o o 4 6 + o o 5 6 o o o 5 7 o + o 5 8 o o o 6 7 o o o 6 8 - - o 7 8 - - o | data_ZrAsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64
_cell_length_b 6.64
_cell_length_c 3.94
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAsRu
_chemical_formula_sum 'Zr3 As3 Ru3'
_cell_volume 150.66
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr3 1 0.42 0.42 0.5 1.0
Zr Zr4 1 0.58 0.0 0.5 1.0
Zr Zr5 1 0.0 0.58 0.5 1.0
As As0 1 0.0 0.0 0.5 1.0
As As1 1 0.67 0.33 0.0 1.0
As As2 1 0.33 0.67 0.0 1.0
Ru Ru6 1 0.0 0.24 0.0 1.0
Ru Ru7 1 0.24 0.0 0.0 1.0
Ru Ru8 1 0.76 0.76 0.0 1.0
| Zr
Zr 1 3.5
Zr 1 3.5 2 152
As 1 2.8 2 76 3 0
As 2 2.8 1 52 4 117
As 3 2.8 1 52 5 -25
Ru 4 2.6 6 33 3 92
Ru 4 2.6 5 33 7 79
Ru 5 2.6 6 42 1 -105 | mb-log-gvrh-00179 | P-62m
As (1b) [As]12[Ru]345[Ru@]67[Ru@]83[Zr@]35[Ru]591[Ru]123[Ru@@]9([Zr@]465)[Zr@]781
As (2c) [As]12[Ru]345[Zr]678[Ru]9%102[Zr]236[Zr]364[Ru]4%111[Zr]573[Zr]8%10%11[Zr]9264
Ru (3f) [As]12[Ru]3456[As]7[Zr]891[Zr]127[Zr]2[Ru]7%106([As]3[Ru]35%10([As]47)[Zr]9[Zr]13)[Zr]82
Zr (3g) [Ru]1[Ru]2[As]3[Ru]4[Ru]3[As]3[Zr]56([As]1[Ru][As]25)[As]4[Ru]36 | Zr Zr Zr As As As Ru Ru Ru 6.64 6.64 3.94 90 90 120 | Zr3Ru3As7 crystallizes in the hexagonal P-62m space group. Zr(1) is bonded in a 15-coordinate geometry to six equivalent Ru(1), one As(2), and eight equivalent As(1) atoms. There are two shorter (3.00 Å) and four longer (3.12 Å) Zr(1)-Ru(1) bond lengths. The Zr(1)-As(2) bond length is 2.79 Å. There are four shorter (2.78 Å) and four longer (2.79 Å) Zr(1)-As(1) bond lengths. Ru(1) is bonded to six equivalent Zr(1), two equivalent Ru(1), two equivalent As(1), and two equivalent As(2) atoms to form a mixture of distorted face, edge, and corner-sharing RuZr6As4Ru2 cuboctahedra. Both Ru(1)-Ru(1) bond lengths are 2.76 Å. Both Ru(1)-As(1) bond lengths are 2.54 Å. Both Ru(1)-As(2) bond lengths are 2.53 Å. There are two inequivalent As sites. In the first As site, As(2) is bonded in a 9-coordinate geometry to three equivalent Zr(1) and six equivalent Ru(1) atoms. In the second As site, As(1) is bonded in a 2-coordinate geometry to four equivalent Zr(1), one Ru(1), and two equivalent As(1) atoms. Both As(1)-As(1) bond lengths are 0.07 Å. |
K K Cu Cu Te Te | data_KCuTe
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 4.47
_cell_length_b 4.47
_cell_length_c 10.16
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural KCuTe
_chemical_formula_sum 'K2 Cu2 Te2'
_cell_volume 175.97
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 2 0.0 0.0 0.0 1.0
Cu Cu1 2 0.33 0.67 0.75 1.0
Te Te2 2 0.33 0.67 0.25 1.0
| 4.5 4.5 10.2
90 90 119
K
0.00 0.00 0.00
K
0.00 0.00 0.50
Cu
0.33 0.67 0.75
Cu
0.67 0.33 0.25
Te
0.33 0.67 0.25
Te
0.67 0.33 0.75 | Cu2K2Te2 | K K Cu Cu Te Te 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 5 - o - 0 5 - - - 0 5 o o - 0 3 - o o 0 3 - - o 0 3 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 - - o 1 3 o o o 1 5 - o o 1 5 - - o 1 5 o o o 2 5 - o o 2 5 o o o 2 5 o + o 3 4 o o o 3 4 o - o 3 4 + o o | data_KCuTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47
_cell_length_b 4.47
_cell_length_c 10.16
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCuTe
_chemical_formula_sum 'K2 Cu2 Te2'
_cell_volume 175.97
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.0 0.0 0.0 1.0
K K1 1 0.0 0.0 0.5 1.0
Cu Cu2 1 0.33 0.67 0.75 1.0
Cu Cu3 1 0.67 0.33 0.25 1.0
Te Te4 1 0.33 0.67 0.25 1.0
Te Te5 1 0.67 0.33 0.75 1.0
| K
K 1 5.1
Cu 2 3.6 1 135
Cu 2 3.6 1 45 3 -60
Te 4 2.6 2 69 1 68
Te 3 2.6 2 69 4 -73 | mb-log-gvrh-00180 | P6_3/mmc
K (2a) [Te]1[Cu][Te][Cu][Te][Cu]1.[K][Cu]1[Te][Cu][Te][Cu][Te]1
Te (2c) [Cu][Te][Cu].[Cu]
Cu (2d) [Te][Cu]([Te])[Te] | K K Cu Cu Te Te 4.47 4.47 10.16 90 90 120 | K(CuTe)3 crystallizes in the hexagonal P6_3/mmc space group. K(1) is bonded to six equivalent Cu(1) and six equivalent Te(1) atoms to form face-sharing KCu6Te6 cuboctahedra. All K(1)-Cu(1) bond lengths are 3.60 Å. All K(1)-Te(1) bond lengths are 3.60 Å. Cu(1) is bonded in a 2-coordinate geometry to two equivalent K(1) and two equivalent Cu(1) atoms. Both Cu(1)-Cu(1) bond lengths are 0.04 Å. Te(1) is bonded in a 2-coordinate geometry to two equivalent K(1) and two equivalent Te(1) atoms. Both Te(1)-Te(1) bond lengths are 0.04 Å. |
P P F F F F F F F F F F | data_PF5
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 5.76
_cell_length_b 5.76
_cell_length_c 6.38
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural PF5
_chemical_formula_sum 'P2 F10'
_cell_volume 182.96
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 2 0.33 0.67 0.25 1.0
F F1 6 0.18 0.35 0.25 1.0
F F2 4 0.33 0.67 0.5 1.0
| 5.8 5.8 6.4
90 90 120
P
0.67 0.33 0.75
P
0.33 0.67 0.25
F
0.82 0.65 0.75
F
0.18 0.82 0.25
F
0.33 0.67 0.50
F
0.67 0.33 0.00
F
0.67 0.33 0.50
F
0.33 0.67 1.00
F
0.18 0.35 0.25
F
0.82 0.18 0.75
F
0.35 0.18 0.75
F
0.65 0.82 0.25 | F10P2 | P P F F F F F F F F F F 0 10 o o o 0 9 o o o 0 6 o o o 0 5 o o + 0 2 o o o 1 3 o o o 1 8 o o o 1 7 o o - 1 11 o o o 1 4 o o o | data_PF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76
_cell_length_b 5.76
_cell_length_c 6.38
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural PF5
_chemical_formula_sum 'P2 F10'
_cell_volume 182.96
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P10 1 0.67 0.33 0.75 1.0
P P11 1 0.33 0.67 0.25 1.0
F F0 1 0.82 0.65 0.75 1.0
F F1 1 0.18 0.82 0.25 1.0
F F2 1 0.33 0.67 0.5 1.0
F F3 1 0.67 0.33 0.0 1.0
F F4 1 0.67 0.33 0.5 1.0
F F5 1 0.33 0.67 1.0 1.0
F F6 1 0.18 0.35 0.25 1.0
F F7 1 0.82 0.18 0.75 1.0
F F8 1 0.35 0.18 0.75 1.0
F F9 1 0.65 0.82 0.25 1.0
| P
P 1 4.6
F 1 1.6 2 69
F 2 1.6 3 126 1 127
F 2 1.6 4 90 3 23
F 2 3.7 5 115 1 0
F 1 1.6 3 90 6 0
F 5 3.2 3 61 1 91
F 2 1.6 5 90 4 -120
F 1 1.6 7 90 3 -120
F 1 1.6 7 90 10 -120
F 2 1.6 5 90 4 120 | mb-log-gvrh-00185 | P6_3/mmc
P (2c) FP(F)(F)(F)F
F (4f) F[P](F)(F)F
F (6h) F[P] | P P F F F F F F F F F F 5.76 5.76 6.38 90 90 120 | PF4 is Indium-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two PF4 clusters. P(1) is bonded in a 2-coordinate geometry to two equivalent P(1), two equivalent F(1), and two equivalent F(2) atoms. Both P(1)-P(1) bond lengths are 0.06 Å. Both P(1)-F(1) bond lengths are 1.55 Å. Both P(1)-F(2) bond lengths are 1.59 Å. There are two inequivalent F sites. In the first F site, F(2) is bonded in a 3-coordinate geometry to one P(1) and two equivalent F(2) atoms. Both F(2)-F(2) bond lengths are 0.06 Å. In the second F site, F(1) is bonded in an L-shaped geometry to one P(1) and one F(1) atom. The F(1)-F(1) bond length is 0.06 Å. |
K K Zn Zn As As | data_KZnAs
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 4.27
_cell_length_b 4.27
_cell_length_c 10.41
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural KZnAs
_chemical_formula_sum 'K2 Zn2 As2'
_cell_volume 164.53
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 2 0.0 0.0 0.0 1.0
Zn Zn1 2 0.33 0.67 0.75 1.0
As As2 2 0.33 0.67 0.25 1.0
| 4.3 4.3 10.4
90 90 120
K
0.00 0.00 0.00
K
0.00 0.00 0.50
Zn
0.33 0.67 0.75
Zn
0.67 0.33 0.25
As
0.33 0.67 0.25
As
0.67 0.33 0.75 | As2K2Zn2 | K K Zn Zn As As 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 0 + + o 0 0 o + o 0 0 + o o 0 5 - o - 0 5 - - - 0 5 o o - 0 3 - o o 0 3 - - o 0 3 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 1 + + o 1 1 o + o 1 1 + o o 1 3 - o o 1 3 - - o 1 3 o o o 1 5 - o o 1 5 - - o 1 5 o o o 2 5 - o o 2 5 o o o 2 5 o + o 3 4 o o o 3 4 o - o 3 4 + o o | data_KZnAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27
_cell_length_b 4.27
_cell_length_c 10.41
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural KZnAs
_chemical_formula_sum 'K2 Zn2 As2'
_cell_volume 164.53
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.0 0.0 0.0 1.0
K K1 1 0.0 0.0 0.5 1.0
Zn Zn2 1 0.33 0.67 0.75 1.0
Zn Zn3 1 0.67 0.33 0.25 1.0
As As4 1 0.33 0.67 0.25 1.0
As As5 1 0.67 0.33 0.75 1.0
| K
K 1 5.2
Zn 2 3.6 1 137
Zn 2 3.6 1 43 3 -60
As 4 2.5 2 70 1 67
As 3 2.5 2 70 4 -74 | mb-log-gvrh-00209 | P6_3/mmc
K (2a) [K][As]1[Zn]([K])[As][Zn]([As][Zn]1[K])([K])[K].[K][Zn]1=[As][Zn]=[As][Zn]=[As]1.[K]
As (2c) [Zn][As]([Zn])[Zn]
Zn (2d) [As][Zn]([As])[As] | K K Zn Zn As As 4.27 4.27 10.41 90 90 120 | K(ZnAs)3 crystallizes in the hexagonal P6_3/mmc space group. K(1) is bonded to six equivalent Zn(1) and six equivalent As(1) atoms to form face-sharing KZn6As6 cuboctahedra. All K(1)-Zn(1) bond lengths are 3.57 Å. All K(1)-As(1) bond lengths are 3.57 Å. Zn(1) is bonded in a 2-coordinate geometry to two equivalent K(1) and two equivalent Zn(1) atoms. Both Zn(1)-Zn(1) bond lengths are 0.04 Å. As(1) is bonded in a 2-coordinate geometry to two equivalent K(1) and two equivalent As(1) atoms. Both As(1)-As(1) bond lengths are 0.04 Å. |
Na Na Te Te Au Au | data_NaTeAu
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 4.71
_cell_length_b 4.71
_cell_length_c 8.69
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural NaTeAu
_chemical_formula_sum 'Na2 Te2 Au2'
_cell_volume 166.88
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 2 0.0 0.0 0.0 1.0
Te Te1 2 0.33 0.67 0.75 1.0
Au Au2 2 0.33 0.67 0.25 1.0
| 4.7 4.7 8.7
90 90 119
Na
0.00 0.00 0.00
Na
0.00 0.00 0.50
Te
0.33 0.67 0.75
Te
0.67 0.33 0.25
Au
0.33 0.67 0.25
Au
0.67 0.33 0.75 | Au2Na2Te2 | Na Na Te Te Au Au 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 5 - o - 0 5 - - - 0 5 o o - 0 3 - o o 0 3 - - o 0 3 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 - - o 1 3 o o o 1 5 - o o 1 5 - - o 1 5 o o o 2 5 - o o 2 5 o o o 2 5 o + o 3 4 o o o 3 4 o - o 3 4 + o o | data_NaTeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71
_cell_length_b 4.71
_cell_length_c 8.69
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTeAu
_chemical_formula_sum 'Na2 Te2 Au2'
_cell_volume 166.88
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.0 0.0 0.0 1.0
Na Na1 1 0.0 0.0 0.5 1.0
Te Te2 1 0.33 0.67 0.75 1.0
Te Te3 1 0.67 0.33 0.25 1.0
Au Au4 1 0.33 0.67 0.25 1.0
Au Au5 1 0.67 0.33 0.75 1.0
| Na
Na 1 4.3
Te 2 3.5 1 129
Te 2 3.5 1 51 3 -60
Au 4 2.7 2 67 1 70
Au 3 2.7 2 67 4 -67 | mb-log-gvrh-00214 | P6_3/mmc
Na (2a) [Au]1[Te][Au][Te][Au][Te]1.[Au]1[Te][Au][Te][Au][Te]1.[Na]
Au (2c) [Na][Te][Au]([Te][Na])[Te].[Na].[Na].[Na].[Na]
Te (2d) [Au][Te][Au].[Na].[Na].[Na].[Na].[Na].[Na].[Au] | Na Na Te Te Au Au 4.71 4.71 8.69 90 90 120 | Na(AuTe)3 crystallizes in the hexagonal P6_3/mmc space group. Na(1) is bonded to six equivalent Au(1) and six equivalent Te(1) atoms to form face-sharing NaTe6Au6 cuboctahedra. All Na(1)-Au(1) bond lengths are 3.46 Å. All Na(1)-Te(1) bond lengths are 3.46 Å. Au(1) is bonded in a 2-coordinate geometry to two equivalent Na(1) and two equivalent Au(1) atoms. Both Au(1)-Au(1) bond lengths are 0.05 Å. Te(1) is bonded in a 2-coordinate geometry to two equivalent Na(1) and two equivalent Te(1) atoms. Both Te(1)-Te(1) bond lengths are 0.05 Å. |
Na Na Al Al Ge Ge | data_NaAlGe
_symmetry_space_group_name_H-M P4/nmm
_cell_length_a 4.17
_cell_length_b 4.17
_cell_length_c 7.47
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 129
_chemical_formula_structural NaAlGe
_chemical_formula_sum 'Na2 Al2 Ge2'
_cell_volume 129.79
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y+1/2, x+1/2, z'
3 '-x, -y, z'
4 'y+1/2, -x+1/2, z'
5 'x+1/2, -y+1/2, -z'
6 '-y, -x, -z'
7 '-x+1/2, y+1/2, -z'
8 'y, x, -z'
9 '-x+1/2, -y+1/2, -z'
10 'y, -x, -z'
11 'x+1/2, y+1/2, -z'
12 '-y, x, -z'
13 '-x, y, z'
14 'y+1/2, x+1/2, z'
15 'x, -y, z'
16 '-y+1/2, -x+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 2 0.0 0.5 0.36 1.0
Al Al1 2 0.0 0.0 0.0 1.0
Ge Ge2 2 0.0 0.5 0.79 1.0
| 4.2 4.2 7.5
90 90 90
Na
0.25 0.25 0.64
Na
0.75 0.75 0.36
Al
0.75 0.25 0.00
Al
0.25 0.75 0.00
Ge
0.25 0.25 0.21
Ge
0.75 0.75 0.79 | Al2Ge2Na2 | Na Na Al Al Ge Ge 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 2 - o + 0 2 o o + 0 3 o - + 0 3 o o + 0 4 o o o 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 3 o o o 1 3 + o o 1 2 o o o 1 2 o + o 1 5 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 4 o o o 2 4 + o o 2 5 o - - 2 5 o o - 3 5 - o - 3 5 o o - 3 4 o o o 3 4 o + o | data_NaAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17
_cell_length_b 4.17
_cell_length_c 7.47
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAlGe
_chemical_formula_sum 'Na2 Al2 Ge2'
_cell_volume 129.79
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.25 0.25 0.64 1.0
Na Na1 1 0.75 0.75 0.36 1.0
Al Al2 1 0.75 0.25 0.0 1.0
Al Al3 1 0.25 0.75 0.0 1.0
Ge Ge4 1 0.25 0.25 0.21 1.0
Ge Ge5 1 0.75 0.75 0.79 1.0
| Na
Na 1 3.6
Al 2 3.4 1 96
Al 3 2.9 2 64 1 93
Ge 3 2.6 4 56 2 71
Ge 1 3.1 2 55 5 -180 | mb-log-gvrh-00216 | P4/nmm
Al (2a) [Na][Ge@]12[Al][Ge]3[Al@@]42[Ge@@]([Al]1)([Na])[Al][Ge]4[Al]3.[Na].[Na]
Ge (2c) [Al][Ge]([Al])([Al])[Al].[Na][Na].[Na].[Na].[Na]
Na (2c) [Na][Ge]([Na])([Na])[Na].[Na][Ge]1[Al][Ge][Al][Ge][Al][Ge][Al]1 | Na Na Al Al Ge Ge 4.17 4.17 7.47 90 90 90 | NaAlGe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. Na(1) is bonded in a 5-coordinate geometry to five equivalent Ge(1) atoms. There are four shorter (3.15 Å) and one longer (3.21 Å) Na(1)-Ge(1) bond length. Al(1) is bonded to four equivalent Ge(1) atoms to form a mixture of distorted edge and corner-sharing AlGe4 tetrahedra. All Al(1)-Ge(1) bond lengths are 2.61 Å. Ge(1) is bonded in a 9-coordinate geometry to five equivalent Na(1) and four equivalent Al(1) atoms. |
Sc Cu | data_ScCu
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.26
_cell_length_b 3.26
_cell_length_c 3.26
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 221
_chemical_formula_structural ScCu
_chemical_formula_sum 'Sc1 Cu1'
_cell_volume 34.5
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.5 0.5 0.5 1.0
Cu Cu1 1 0.0 0.0 0.0 1.0
| 3.3 3.3 3.3
90 90 90
Sc
0.50 0.50 0.50
Cu
0.00 0.00 0.00 | CuSc | Sc Cu 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + | data_ScCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26
_cell_length_b 3.26
_cell_length_c 3.26
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCu
_chemical_formula_sum 'Sc1 Cu1'
_cell_volume 34.5
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.5 0.5 0.5 1.0
Cu Cu1 1 0.0 0.0 0.0 1.0
| Sc
Cu 1 2.8 | mb-log-gvrh-00229 | Pm-3m
Cu (1a) [Sc]1234[Sc@@]56[Cu@]71[Sc]1894[Cu@]43[Sc]3%10%11%12[Cu@@]25[Sc]25%133[Cu@@]36[Sc]671[Cu@]18[Sc]784%10[Cu]9%1126[Sc]5317[Cu@]%12%138
Sc (1b) [Cu]12[Sc@]34[Cu]5[Sc@]61[Cu@@]17[Sc@@]85[Cu@@]53[Sc]39%101[Cu@@]14[Sc@@]42[Cu@@]63[Sc@@]27[Cu@@]94[Sc@]51[Cu@]8%102 | Sc Cu 3.26 3.26 3.26 90 90 90 | ScCu is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. Sc(1) is bonded in a body-centered cubic geometry to eight equivalent Cu(1) atoms. All Sc(1)-Cu(1) bond lengths are 2.82 Å. Cu(1) is bonded in a body-centered cubic geometry to eight equivalent Sc(1) atoms. |
Mg Rh | data_MgRh
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.13
_cell_length_b 3.13
_cell_length_c 3.13
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 221
_chemical_formula_structural MgRh
_chemical_formula_sum 'Mg1 Rh1'
_cell_volume 30.56
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.0 0.0 0.0 1.0
Rh Rh1 1 0.5 0.5 0.5 1.0
| 3.1 3.1 3.1
90 90 90
Mg
0.00 0.00 0.00
Rh
0.50 0.50 0.50 | MgRh | Mg Rh 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + | data_MgRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13
_cell_length_b 3.13
_cell_length_c 3.13
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgRh
_chemical_formula_sum 'Mg1 Rh1'
_cell_volume 30.56
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.0 0.0 0.0 1.0
Rh Rh1 1 0.5 0.5 0.5 1.0
| Mg
Rh 1 2.7 | mb-log-gvrh-00231 | Pm-3m
Mg (1a) [Mg]1[Rh]2[Rh]1[Rh]1[Rh]2[Rh]234[Rh]51([Mg]2)[Mg][Rh]1265[Rh]4([Mg]3)([Mg]1)([Mg]2)[Mg]6
Rh (1b) [Rh][Mg][Rh@]12[Mg][Rh]3[Mg][Rh][Mg][Rh][Mg][Rh@@]([Mg]1)([Mg]2)[Mg]3.[Rh] | Mg Rh 3.13 3.13 3.13 90 90 90 | MgRh is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) atoms. All Mg(1)-Rh(1) bond lengths are 2.71 Å. Rh(1) is bonded in a body-centered cubic geometry to eight equivalent Mg(1) atoms. |
Li Cu O O | data_LiCuO2
_symmetry_space_group_name_H-M C2/m
_cell_length_a 5.86
_cell_length_b 2.74
_cell_length_c 5.57
_cell_angle_alpha 90.0
_cell_angle_beta 118.92
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural LiCuO2
_chemical_formula_sum 'Li2 Cu2 O4'
_cell_volume 78.15
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 2 0.0 0.0 0.5 1.0
Cu Cu1 2 0.0 0.0 0.0 1.0
O O2 4 0.08 0.5 0.25 1.0
| 2.7 3.2 5.1
80 74 64
Li
0.00 0.50 0.50
Cu
0.00 0.00 0.00
O
0.58 0.09 0.75
O
0.42 0.91 0.25 | CuLiO2 | Li Cu O O 0 2 - o o 0 2 - + o 0 2 o o o 0 3 - o o 0 3 o - o 0 3 o o o 1 3 - - o 1 3 o - o 1 2 - o - 1 2 o o - | data_LiCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74
_cell_length_b 3.23
_cell_length_c 5.07
_cell_angle_alpha 80.99
_cell_angle_beta 74.34
_cell_angle_gamma 64.99
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuO2
_chemical_formula_sum 'Li1 Cu1 O2'
_cell_volume 39.07
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.0 0.5 0.5 1.0
Cu Cu3 1 0.0 0.0 0.0 1.0
O O1 1 0.58 0.09 0.75 1.0
O O2 1 0.42 0.91 0.25 1.0
| Li
Cu 1 3.2
O 1 2.2 2 115
O 1 2.2 3 101 2 -103 | mb-log-gvrh-00234 | C2/m
Cu (1a) [O][Cu]([O])([O])[O]
Li (1c) [Li][O].[O].[O].[O].[O].[O]
O (2i) [Cu]O[Cu].[Li][Li].[Li] | Li Cu O O 2.74 3.23 5.07 80 74 64 | LiCuO2 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to six equivalent O(1) atoms to form edge-sharing LiO6 octahedra. All Li(1)-O(1) bond lengths are 2.16 Å. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Cu(1)-O(1) bond lengths are 1.85 Å. O(1) is bonded to three equivalent Li(1) and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing OLi3Cu2 square pyramids. |
Sr Si Si Au Au | data_Sr(SiAu)2
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 4.46
_cell_length_b 4.46
_cell_length_c 10.22
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 139
_chemical_formula_structural Sr(SiAu)2
_chemical_formula_sum 'Sr2 Si4 Au4'
_cell_volume 203.49
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'x+1/2, y+1/2, z+1/2'
18 '-x+1/2, -y+1/2, -z+1/2'
19 '-y+1/2, x+1/2, z+1/2'
20 'y+1/2, -x+1/2, -z+1/2'
21 '-x+1/2, -y+1/2, z+1/2'
22 'x+1/2, y+1/2, -z+1/2'
23 'y+1/2, -x+1/2, z+1/2'
24 '-y+1/2, x+1/2, -z+1/2'
25 'x+1/2, -y+1/2, -z+1/2'
26 '-x+1/2, y+1/2, z+1/2'
27 '-y+1/2, -x+1/2, -z+1/2'
28 'y+1/2, x+1/2, z+1/2'
29 '-x+1/2, y+1/2, -z+1/2'
30 'x+1/2, -y+1/2, z+1/2'
31 'y+1/2, x+1/2, -z+1/2'
32 '-y+1/2, -x+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 2 0.0 0.0 0.0 1.0
Si Si1 4 0.0 0.0 0.38 1.0
Au Au2 4 0.0 0.5 0.25 1.0
| 4.5 4.5 6.0
111 111 89
Sr
0.00 0.00 0.00
Si
0.62 0.62 0.23
Si
0.38 0.38 0.77
Au
0.25 0.75 0.50
Au
0.75 0.25 0.50 | Au2Si2Sr | Sr Si Si Au Au 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o + o | data_Sr(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46
_cell_length_b 4.46
_cell_length_c 6.01
_cell_angle_alpha 111.81
_cell_angle_beta 111.81
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(SiAu)2
_chemical_formula_sum 'Sr1 Si2 Au2'
_cell_volume 101.75
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr2 1 0.0 0.0 0.0 1.0
Si Si0 1 0.62 0.62 0.23 1.0
Si Si1 1 0.38 0.38 0.77 1.0
Au Au3 1 0.25 0.75 0.5 1.0
Au Au4 1 0.75 0.25 0.5 1.0
| Sr
Si 1 3.4
Si 1 3.9 2 69
Au 2 2.6 3 37 1 90
Au 3 2.6 2 37 4 -180 | mb-log-gvrh-00236 | I4/mmm
Sr (1a) [Sr]1[Si@]23[Si]4[Au@]56[Au@@]78[Si@]91[Si]1[Au@@]%10%11[Au@@]2([Au@]23[Si]([Au@@]1%112)[Si]1[Au@]79[Au@@]451)[Si]%10[Si]68
Au (2d) [Sr]1[Si]234[Sr][Si]561[Au]1784[Au]3[Si]38([Au]5)[Sr][Si]7([Au]2)([Au]61)[Sr]3
Si (2e) [Si][Si]123[Au]4[Au]2[Au]1[Au]34 | Sr Si Si Au Au 4.46 4.46 6.01 111 111 90 | SrAu2Si2 crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded in a 16-coordinate geometry to eight equivalent Au(1) and eight equivalent Si(1) atoms. All Sr(1)-Au(1) bond lengths are 3.39 Å. All Sr(1)-Si(1) bond lengths are 3.38 Å. Au(1) is bonded in a 4-coordinate geometry to four equivalent Sr(1) and four equivalent Si(1) atoms. All Au(1)-Si(1) bond lengths are 2.60 Å. Si(1) is bonded in a 9-coordinate geometry to four equivalent Sr(1), four equivalent Au(1), and one Si(1) atom. The Si(1)-Si(1) bond length is 2.45 Å. |
Ca Ca Ca Ca Ca Ca V V N N N N N N | data_Ca3VN3
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 8.53
_cell_length_b 10.41
_cell_length_c 5.09
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural Ca3VN3
_chemical_formula_sum 'Ca12 V4 N12'
_cell_volume 451.89
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z+1/2'
4 'x, y, -z+1/2'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y, -z+1/2'
8 'x, -y, z+1/2'
9 'x+1/2, y+1/2, z'
10 '-x+1/2, -y+1/2, -z'
11 '-x+1/2, -y+1/2, z+1/2'
12 'x+1/2, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x+1/2, y+1/2, -z+1/2'
16 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 8 0.21 0.38 0.75 1.0
Ca Ca1 4 0.0 0.11 0.75 1.0
V V2 4 0.0 0.3 0.25 1.0
N N3 8 0.19 0.38 0.25 1.0
N N4 4 0.0 0.13 0.25 1.0
| 5.1 6.7 6.7
101 90 90
Ca
0.75 0.83 0.60
Ca
0.25 0.17 0.40
Ca
0.25 0.11 0.89
Ca
0.75 0.89 0.11
Ca
0.25 0.60 0.83
Ca
0.75 0.40 0.17
V
0.25 0.70 0.30
V
0.75 0.30 0.70
N
0.75 0.57 0.82
N
0.25 0.43 0.18
N
0.75 0.13 0.87
N
0.25 0.87 0.13
N
0.75 0.18 0.43
N
0.25 0.82 0.57 | Ca6N6V2 | Ca Ca Ca Ca Ca Ca V V N N N N N N 0 13 o o o 0 13 + o o 0 8 o o o 0 12 o + o 0 10 o + o 1 12 - o o 1 12 o o o 1 11 o - o 1 13 o - o 1 9 o o o 2 10 - o o 2 10 o o o 2 13 o - o 2 11 o - + 2 9 o o + 3 11 o o o 3 11 + o o 3 8 o o - 3 10 o + - 3 12 o + o 4 8 - o o 4 8 o o o 4 9 o o + 4 13 o o o 4 11 o o + 5 9 o o o 5 9 + o o 5 10 o o - 5 12 o o o 5 8 o o - 6 9 o o o 6 11 o o o 6 13 o o o 7 12 o o o 7 10 o o o 7 8 o o o | data_Ca3VN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09
_cell_length_b 6.73
_cell_length_c 6.73
_cell_angle_alpha 101.33
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3VN3
_chemical_formula_sum 'Ca6 V2 N6'
_cell_volume 225.94
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca6 1 0.75 0.83 0.6 1.0
Ca Ca7 1 0.25 0.17 0.4 1.0
Ca Ca8 1 0.25 0.11 0.89 1.0
Ca Ca9 1 0.75 0.89 0.11 1.0
Ca Ca10 1 0.25 0.6 0.83 1.0
Ca Ca11 1 0.75 0.4 0.17 1.0
V V12 1 0.25 0.7 0.3 1.0
V V13 1 0.75 0.3 0.7 1.0
N N0 1 0.75 0.57 0.82 1.0
N N1 1 0.25 0.43 0.18 1.0
N N2 1 0.75 0.13 0.87 1.0
N N3 1 0.25 0.87 0.13 1.0
N N4 1 0.75 0.18 0.43 1.0
N N5 1 0.25 0.82 0.57 1.0
| Ca
Ca 1 5.0
Ca 2 3.4 1 91
Ca 1 3.4 2 91 3 180
Ca 3 3.4 1 28 2 -101
Ca 4 3.4 2 28 1 101
V 6 3.2 1 56 4 -71
V 5 3.2 2 56 3 71
N 8 1.8 1 36 5 -65
N 7 1.8 2 36 6 65
N 8 1.8 3 52 9 110
N 7 1.8 4 52 10 -110
N 8 1.8 6 36 2 65
N 7 1.8 5 36 1 -65 | mb-log-gvrh-00237 | Cmcm
N (2c) [Ca][V]([N]([Ca])([Ca])[Ca])[Ca]
Ca (2c) [N][Ca][Ca][N].[N][Ca][N].[N]
V (2c) [N][V](=[N])[N]
N (4g) [Ca][N]([V])([Ca])[Ca]
Ca (4g) [N][Ca][N].[N].[N].[N] | Ca Ca Ca Ca Ca Ca V V N N N N N N 5.09 6.73 6.73 101 90 90 | Ca3VN3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(2) and four equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing CaN5 square pyramids. The Ca(1)-N(2) bond length is 2.48 Å. There are a spread of Ca(1)-N(1) bond distances ranging from 2.50-2.84 Å. In the second Ca site, Ca(2) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. Both Ca(2)-N(1) bond lengths are 2.65 Å. There is one shorter (2.50 Å) and two longer (2.55 Å) Ca(2)-N(2) bond lengths. V(1) is bonded in a trigonal planar geometry to one N(2) and two equivalent N(1) atoms. The V(1)-N(2) bond length is 1.77 Å. Both V(1)-N(1) bond lengths are 1.82 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Ca(2), four equivalent Ca(1), and one V(1) atom. In the second N site, N(2) is bonded to two equivalent Ca(1), three equivalent Ca(2), and one V(1) atom to form a mixture of edge and corner-sharing NCa5V octahedra. The corner-sharing octahedral tilt angles are 9°. |
Ca Sb Sb O O O O O O | data_Ca(SbO3)2
_symmetry_space_group_name_H-M P-31m
_cell_length_a 5.32
_cell_length_b 5.32
_cell_length_c 5.11
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 162
_chemical_formula_structural Ca(SbO3)2
_chemical_formula_sum 'Ca1 Sb2 O6'
_cell_volume 125.15
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x-y, z'
4 'y, -x+y, -z'
5 '-x+y, -x, z'
6 'x-y, x, -z'
7 '-y, -x, -z'
8 'y, x, z'
9 '-x+y, y, -z'
10 'x-y, -y, z'
11 'x, x-y, -z'
12 '-x, -x+y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.0 0.0 0.0 1.0
Sb Sb1 2 0.33 0.67 0.5 1.0
O O2 6 0.0 0.37 0.28 1.0
| 5.3 5.3 5.1
90 90 120
Ca
0.00 0.00 0.00
Sb
0.33 0.67 0.50
Sb
0.67 0.33 0.50
O
0.37 0.37 0.72
O
0.63 0.00 0.72
O
0.00 0.63 0.72
O
0.37 0.00 0.28
O
0.00 0.37 0.28
O
0.63 0.63 0.28 | CaO6Sb2 | Ca Sb Sb O O O O O O 0 8 - - o 0 4 - o - 0 7 o o o 0 5 o - - 0 3 o o - 0 6 o o o 1 7 o o o 1 5 o o o 1 6 o + o 1 8 o o o 1 3 o o o 1 4 o + o 2 6 o o o 2 8 o o o 2 3 o o o 2 4 o o o 2 7 + o o 2 5 + o o | data_Ca(SbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32
_cell_length_b 5.32
_cell_length_c 5.11
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(SbO3)2
_chemical_formula_sum 'Ca1 Sb2 O6'
_cell_volume 125.15
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca6 1 0.0 0.0 0.0 1.0
Sb Sb7 1 0.33 0.67 0.5 1.0
Sb Sb8 1 0.67 0.33 0.5 1.0
O O0 1 0.37 0.37 0.72 1.0
O O1 1 0.63 0.0 0.72 1.0
O O2 1 0.0 0.63 0.72 1.0
O O3 1 0.37 0.0 0.28 1.0
O O4 1 0.0 0.37 0.28 1.0
O O5 1 0.63 0.63 0.28 1.0
| Ca
Sb 1 4.0
Sb 2 3.1 1 67
O 2 2.0 3 41 1 102
O 3 2.0 4 93 2 -173
O 2 2.0 4 93 3 173
O 3 2.0 1 29 5 28
O 2 2.0 1 29 6 -28
O 3 2.0 2 41 4 180 | mb-log-gvrh-00240 | P-31m
Ca (1a) [O][Ca][O].[O].[O].[O].[O]
Sb (2d) [O][Sb]([O])[O].[O].[O].[O]
O (6k) [Sb]O[Sb].[Ca] | Ca Sb Sb O O O O O O 5.32 5.32 5.11 90 90 120 | Ca(SbO)6 crystallizes in the trigonal P-31m space group. Ca(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. All Ca(1)-O(1) bond lengths are 2.43 Å. Sb(1) is bonded in a 2-coordinate geometry to two equivalent Sb(1) and two equivalent O(1) atoms. Both Sb(1)-Sb(1) bond lengths are 0.05 Å. Both Sb(1)-O(1) bond lengths are 2.00 Å. O(1) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Sb(1) atoms. |
V V V V V V As As C C | data_V3AsC
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 3.12
_cell_length_b 10.16
_cell_length_c 7.69
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural V3AsC
_chemical_formula_sum 'V12 As4 C4'
_cell_volume 243.83
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z+1/2'
4 'x, y, -z+1/2'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y, -z+1/2'
8 'x, -y, z+1/2'
9 'x+1/2, y+1/2, z'
10 '-x+1/2, -y+1/2, -z'
11 '-x+1/2, -y+1/2, z+1/2'
12 'x+1/2, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x+1/2, y+1/2, -z+1/2'
16 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 8 0.0 0.13 0.55 1.0
V V1 4 0.0 0.45 0.75 1.0
As As2 4 0.0 0.24 0.25 1.0
C C3 4 0.0 0.5 0.0 1.0
| 3.1 5.3 7.7
90 90 107
V
0.13 0.25 0.55
V
0.55 0.09 0.25
V
0.45 0.91 0.75
V
0.13 0.25 0.95
V
0.87 0.75 0.05
V
0.87 0.75 0.45
As
0.24 0.48 0.25
As
0.76 0.52 0.75
C
0.50 0.00 0.50
C
0.50 0.00 0.00 | C2As2V6 | V V V V V V As As C C 0 8 - o o 0 8 o o o 0 6 o o o 0 7 o o o 0 7 - o o 1 9 o o o 1 8 o o o 1 6 + o o 1 6 o o o 2 8 o + o 2 9 o + + 2 7 o o o 2 7 - o o 3 9 - o + 3 9 o o + 3 6 o o + 3 7 o o o 3 7 - o o 4 9 o + o 4 9 + + o 4 6 + o o 4 6 o o o 4 7 o o - 5 8 o + o 5 8 + + o 5 6 + o o 5 6 o o o 5 7 o o o | data_V3AsC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12
_cell_length_b 5.32
_cell_length_c 7.69
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 107.06
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3AsC
_chemical_formula_sum 'V6 As2 C2'
_cell_volume 121.91
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V2 1 0.13 0.25 0.55 1.0
V V3 1 0.55 0.09 0.25 1.0
V V4 1 0.45 0.91 0.75 1.0
V V5 1 0.13 0.25 0.95 1.0
V V6 1 0.87 0.75 0.05 1.0
V V7 1 0.87 0.75 0.45 1.0
As As8 1 0.24 0.48 0.25 1.0
As As9 1 0.76 0.52 0.75 1.0
C C0 1 0.5 0.0 0.5 1.0
C C1 1 0.5 0.0 0.0 1.0
| V
V 1 2.9
V 1 3.7 2 126
V 1 3.1 3 65 2 138
V 2 3.7 1 94 3 -30
V 3 2.9 1 54 5 -23
As 2 2.5 5 44 6 62
As 3 2.5 4 44 1 -62
C 2 2.0 1 45 8 68
C 2 2.0 7 101 5 -62 | mb-log-gvrh-00250 | Cmcm
C (2b) [V]1[V]C2([V]1)[V][V][V]2
As (2c) [As]12[V@]34[V@]51[V@]13[V@]36[V]782[V@@]45[V@@]28[V@@]37[V@]162
V (2c) [C][V]([As])([As])[C]
V (4f) [As][V]123[C][V]([As]3)[V]([C]1)[As]2 | V V V V V V As As C C 3.12 5.32 7.69 90 90 107 | V3AsC crystallizes in the orthorhombic Cmcm space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to two equivalent C(1) and three equivalent As(1) atoms. Both V(1)-C(1) bond lengths are 2.08 Å. All V(1)-As(1) bond lengths are 2.56 Å. In the second V site, V(2) is bonded in a distorted bent 150 degrees geometry to two equivalent C(1) and two equivalent As(1) atoms. Both V(2)-C(1) bond lengths are 1.99 Å. Both V(2)-As(1) bond lengths are 2.48 Å. C(1) is bonded to two equivalent V(2) and four equivalent V(1) atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 30°. As(1) is bonded in a 8-coordinate geometry to two equivalent V(2) and six equivalent V(1) atoms. |
Yb Yb Yb In In In Ge Ge Au | data_Yb3In3Ge2Au
_symmetry_space_group_name_H-M P-62m
_cell_length_a 7.39
_cell_length_b 7.39
_cell_length_c 4.46
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 189
_chemical_formula_structural Yb3In3Ge2Au
_chemical_formula_sum 'Yb3 In3 Ge2 Au1'
_cell_volume 211.11
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 'y, x, z'
8 '-x, -x+y, -z'
9 'x-y, -y, z'
10 'y, x, -z'
11 '-x, -x+y, z'
12 'x-y, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 3 0.0 0.42 0.5 1.0
In In1 3 0.0 0.75 0.0 1.0
Ge Ge2 2 0.33 0.67 0.0 1.0
Au Au3 1 0.0 0.0 0.5 1.0
| 7.4 7.4 4.5
90 90 120
Yb
0.42 0.00 0.50
Yb
1.00 0.42 0.50
Yb
0.58 0.58 0.50
In
0.75 0.00 0.00
In
1.00 0.75 0.00
In
0.25 0.25 0.00
Ge
0.33 0.67 0.00
Ge
0.67 0.33 0.00
Au
1.00 0.00 0.50 | AuGe2In3Yb3 | Yb Yb Yb In In In Ge Ge Au 0 4 - - o 0 4 - - + 0 1 - - o 0 1 o o o 0 5 o o o 0 5 o o + 0 2 o o o 0 2 o - o 0 8 - o o 0 6 o - o 0 6 o - + 0 3 o o o 0 3 o o + 0 7 o o o 0 7 o o + 1 3 o o o 1 3 o o + 1 7 o o o 1 7 o o + 1 4 o o o 1 4 o o + 1 2 o o o 1 2 + o o 1 5 + o o 1 5 + o + 1 8 o o o 1 6 + o o 1 6 + o + 2 5 o o o 2 5 o o + 2 3 o + o 2 3 o + + 2 6 o o o 2 6 o o + 2 7 o o o 2 7 o o + 2 4 o o o 2 4 o o + 2 8 o + o 3 6 o - o 3 7 o o o 3 4 o - o 3 8 o o - 3 8 o o o 3 5 + o o 4 7 o o o 4 8 o + - 4 8 o + o 4 5 + + o 4 6 + o o 5 8 - o - 5 8 - o o 5 6 o o o 5 7 o o o | data_Yb3In3Ge2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39
_cell_length_b 7.39
_cell_length_c 4.46
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3In3Ge2Au
_chemical_formula_sum 'Yb3 In3 Ge2 Au1'
_cell_volume 211.1
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.42 0.0 0.5 1.0
Yb Yb1 1 1.0 0.42 0.5 1.0
Yb Yb2 1 0.58 0.58 0.5 1.0
In In3 1 0.75 0.0 0.0 1.0
In In4 1 1.0 0.75 0.0 1.0
In In5 1 0.25 0.25 0.0 1.0
Ge Ge6 1 0.33 0.67 0.0 1.0
Ge Ge7 1 0.67 0.33 0.0 1.0
Au Au8 1 1.0 0.0 0.5 1.0
| Yb
Yb 1 3.8
Yb 1 3.8 2 60
In 1 3.3 2 58 3 127
In 2 3.3 3 58 4 87
In 3 3.3 1 58 5 87
Ge 6 2.8 3 61 5 -87
Ge 5 2.8 4 30 6 0
Au 4 2.9 2 57 1 -101 | mb-log-gvrh-00255 | P-62m
Au (1b) [In]12[In]3[In]1[Au]1423[In]2[In]1[In]42.[Yb].[Yb].[Yb]
Ge (2c) [Yb]12[Yb]3[Yb]1[In]1[Ge@]45[In]2[Yb]2[Yb]([In]34)[Yb@]152
In (3f) [Yb]1[Au@]23[Yb][Yb@@]41[Ge@]15[Yb]6[Au]78([In]2[In]37)[In]1[Ge@]14[Yb@]56[Yb]81
Yb (3g) [Yb][Yb]1[Ge@]23[In]4[Yb][Yb]5[Ge@]64[Yb]4783[Ge@]31[In]4[Ge@]58[In]1[In]3[Au]371[In]2[In]63 | Yb Yb Yb In In In Ge Ge Au 7.39 7.39 4.46 90 90 120 | Yb3AuIn3Ge6 crystallizes in the hexagonal P-62m space group. Yb(1) is bonded in a 1-coordinate geometry to one Au(1) and six equivalent In(1) atoms. The Yb(1)-Au(1) bond length is 3.10 Å. There are two shorter (3.30 Å) and four longer (3.51 Å) Yb(1)-In(1) bond lengths. Au(1) is bonded in a distorted q6 geometry to three equivalent Yb(1) and six equivalent In(1) atoms. All Au(1)-In(1) bond lengths are 2.90 Å. In(1) is bonded in a 12-coordinate geometry to six equivalent Yb(1), two equivalent Au(1), two equivalent In(1), and two equivalent Ge(1) atoms. Both In(1)-In(1) bond lengths are 3.20 Å. Both In(1)-Ge(1) bond lengths are 2.78 Å. Ge(1) is bonded in a 2-coordinate geometry to one In(1) and two equivalent Ge(1) atoms. Both Ge(1)-Ge(1) bond lengths are 0.07 Å. |
Cs Cs Nb F F F F F F | data_Cs2NbF6
_symmetry_space_group_name_H-M P-3m1
_cell_length_a 6.53
_cell_length_b 6.53
_cell_length_c 5.03
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 164
_chemical_formula_structural Cs2NbF6
_chemical_formula_sum 'Cs2 Nb1 F6'
_cell_volume 185.7
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x-y, z'
4 'y, -x+y, -z'
5 '-x+y, -x, z'
6 'x-y, x, -z'
7 'y, x, -z'
8 '-y, -x, z'
9 'x-y, -y, -z'
10 '-x+y, y, z'
11 '-x, -x+y, -z'
12 'x, x-y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 2 0.33 0.67 0.7 1.0
Nb Nb1 1 0.0 0.0 0.0 1.0
F F2 6 0.15 0.31 0.21 1.0
| 6.5 6.5 5.0
90 90 120
Cs
0.67 0.33 0.30
Cs
0.33 0.67 0.70
Nb
0.00 0.00 0.00
F
0.85 0.15 0.79
F
0.85 0.69 0.79
F
0.31 0.15 0.79
F
0.15 0.85 0.21
F
0.15 0.31 0.21
F
0.69 0.85 0.21 | Cs2F6Nb | Cs Cs Nb F F F F F F 0 7 o o o 0 7 + o o 0 5 o o - 0 5 o o o 0 6 o - o 0 6 + o o 0 8 o o o 0 8 o - o 0 4 o o - 0 4 o o o 0 3 o o - 0 3 o o o 1 3 - o o 1 3 o + o 1 6 o o o 1 6 o o + 1 5 o + o 1 5 o o o 1 4 - o o 1 4 o o o 1 7 o o o 1 7 o o + 1 8 o o o 1 8 o o + 2 4 - - - 2 8 - - o 2 3 - o - 2 6 o - o 2 5 o o - 2 7 o o o | data_Cs2NbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53
_cell_length_b 6.53
_cell_length_c 5.03
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NbF6
_chemical_formula_sum 'Cs2 Nb1 F6'
_cell_volume 185.7
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs7 1 0.67 0.33 0.3 1.0
Cs Cs8 1 0.33 0.67 0.7 1.0
Nb Nb6 1 0.0 0.0 0.0 1.0
F F0 1 0.85 0.15 0.79 1.0
F F1 1 0.85 0.69 0.79 1.0
F F2 1 0.31 0.15 0.79 1.0
F F3 1 0.15 0.85 0.21 1.0
F F4 1 0.15 0.31 0.21 1.0
F F5 1 0.69 0.85 0.21 1.0
| Cs
Cs 1 4.3
Nb 1 4.1 2 76
F 1 3.2 2 102 3 -124
F 1 3.2 2 50 4 -46
F 1 3.2 2 50 5 92
F 2 3.2 3 73 1 122
F 3 2.0 2 12 1 -87
F 2 3.2 1 50 5 88 | mb-log-gvrh-00257 | P-3m1
Nb (1a) F[Nb](F)(F)(F)(F)F
Cs (2d) F[Cs].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]
F (6i) F[Nb](F)F | Cs Cs Nb F F F F F F 6.53 6.53 5.03 90 90 120 | (Cs)6NbF12 crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of two Cs clusters and one NbF12 cluster. In each Cs cluster, Cs(1) is bonded in a 2-coordinate geometry to two equivalent Cs(1) atoms. Both Cs(1)-Cs(1) bond lengths are 0.07 Å. In the NbF12 cluster, Nb(1) is bonded in a cuboctahedral geometry to twelve equivalent F(1) atoms. All Nb(1)-F(1) bond lengths are 2.05 Å. F(1) is bonded in a distorted single-bond geometry to one Nb(1) and one F(1) atom. The F(1)-F(1) bond length is 0.07 Å. |
P P P P P P P P Pt Pt Pt Pt | data_P2Pt
_symmetry_space_group_name_H-M Pa-3
_cell_length_a 5.75
_cell_length_b 5.75
_cell_length_c 5.75
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 205
_chemical_formula_structural P2Pt
_chemical_formula_sum 'P8 Pt4'
_cell_volume 190.58
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x+1/2, -y+1/2, -z'
6 '-x+1/2, y+1/2, z'
7 '-x, y+1/2, -z+1/2'
8 'x, -y+1/2, z+1/2'
9 'z, x, y'
10 '-z, -x, -y'
11 'z+1/2, -x+1/2, -y'
12 '-z+1/2, x+1/2, y'
13 '-z, x+1/2, -y+1/2'
14 'z, -x+1/2, y+1/2'
15 '-z+1/2, -x, y+1/2'
16 'z+1/2, x, -y+1/2'
17 'y, z, x'
18 '-y, -z, -x'
19 '-y, z+1/2, -x+1/2'
20 'y, -z+1/2, x+1/2'
21 '-y+1/2, -z, x+1/2'
22 'y+1/2, z, -x+1/2'
23 'y+1/2, -z+1/2, -x'
24 '-y+1/2, z+1/2, x'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 8 0.11 0.61 0.89 1.0
Pt Pt1 4 0.0 0.0 0.0 1.0
| 5.8 5.8 5.8
90 90 90
P
0.39 0.39 0.39
P
0.11 0.61 0.89
P
0.89 0.11 0.61
P
0.61 0.89 0.11
P
0.61 0.61 0.61
P
0.89 0.39 0.11
P
0.11 0.89 0.39
P
0.39 0.11 0.89
Pt
0.00 0.00 0.00
Pt
0.50 0.00 0.50
Pt
0.50 0.50 0.00
Pt
0.00 0.50 0.50 | P8Pt4 | P P P P P P P P Pt Pt Pt Pt 0 11 o o o 0 9 o o o 0 10 o o o 0 4 o o o 1 11 o o o 1 5 - o + 1 8 o + + 1 10 o o + 2 9 o o o 2 6 + - o 2 8 + o + 2 11 + o o 3 10 o o o 3 7 o + - 3 9 o + o 3 8 + + o 4 10 o o + 4 9 o + o 4 11 + o o 5 10 o o o 5 8 + o o 5 11 + o o 6 11 o o o 6 8 o + o 6 9 o + o 7 8 o o + 7 9 o o o 7 10 o o + | data_P2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75
_cell_length_b 5.75
_cell_length_c 5.75
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2Pt
_chemical_formula_sum 'P8 Pt4'
_cell_volume 190.58
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.39 0.39 0.39 1.0
P P1 1 0.11 0.61 0.89 1.0
P P2 1 0.89 0.11 0.61 1.0
P P3 1 0.61 0.89 0.11 1.0
P P4 1 0.61 0.61 0.61 1.0
P P5 1 0.89 0.39 0.11 1.0
P P6 1 0.11 0.89 0.39 1.0
P P7 1 0.39 0.11 0.89 1.0
Pt Pt8 1 0.0 0.0 0.0 1.0
Pt Pt9 1 0.5 0.0 0.5 1.0
Pt Pt10 1 0.5 0.5 0.0 1.0
Pt Pt11 1 0.0 0.5 0.5 1.0
| P
P 1 3.5
P 1 3.5 2 104
P 1 3.5 2 104 3 -109
P 1 2.2 2 66 3 -54
P 1 3.3 3 58 4 36
P 2 3.3 1 58 4 36
P 1 3.3 3 58 2 -36
Pt 1 3.9 6 103 7 111
Pt 1 2.4 3 43 8 -60
Pt 1 2.4 4 43 6 -60
Pt 1 2.4 2 43 7 -60 | mb-log-gvrh-00258 | Pa-3
Pt (4a) [P][Pt]([P])([P])([P])([P])[P]
P (8c) [P][P]([Pt])([Pt])[Pt] | P P P P P P P P Pt Pt Pt Pt 5.75 5.75 5.75 90 90 90 | PtP2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. Pt(1) is bonded to six equivalent P(1) atoms to form PtP6 octahedra that share corners with twelve equivalent Pt(1)P6 octahedra and corners with six equivalent P(1)PPt3 tetrahedra. The corner-sharing octahedral tilt angles are 65°. All Pt(1)-P(1) bond lengths are 2.41 Å. P(1) is bonded to three equivalent Pt(1) and one P(1) atom to form PPPt3 tetrahedra that share corners with three equivalent Pt(1)P6 octahedra and corners with fifteen equivalent P(1)PPt3 tetrahedra. The corner-sharing octahedral tilt angles are 76°. The P(1)-P(1) bond length is 2.19 Å. |
Cs Cs Hg F F F F | data_Cs2HgF4
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 4.75
_cell_length_b 4.75
_cell_length_c 14.66
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 139
_chemical_formula_structural Cs2HgF4
_chemical_formula_sum 'Cs4 Hg2 F8'
_cell_volume 331.22
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'x+1/2, y+1/2, z+1/2'
18 '-x+1/2, -y+1/2, -z+1/2'
19 '-y+1/2, x+1/2, z+1/2'
20 'y+1/2, -x+1/2, -z+1/2'
21 '-x+1/2, -y+1/2, z+1/2'
22 'x+1/2, y+1/2, -z+1/2'
23 'y+1/2, -x+1/2, z+1/2'
24 '-y+1/2, x+1/2, -z+1/2'
25 'x+1/2, -y+1/2, -z+1/2'
26 '-x+1/2, y+1/2, z+1/2'
27 '-y+1/2, -x+1/2, -z+1/2'
28 'y+1/2, x+1/2, z+1/2'
29 '-x+1/2, y+1/2, -z+1/2'
30 'x+1/2, -y+1/2, z+1/2'
31 'y+1/2, x+1/2, -z+1/2'
32 '-y+1/2, -x+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 4 0.0 0.0 0.36 1.0
Hg Hg1 2 0.0 0.0 0.0 1.0
F F2 4 0.0 0.0 0.16 1.0
F F3 4 0.0 0.5 0.0 1.0
| 4.8 4.8 8.1
107 107 89
Cs
0.36 0.36 0.71
Cs
0.64 0.64 0.29
Hg
0.00 0.00 0.00
F
0.16 0.16 0.31
F
0.84 0.84 0.69
F
0.50 0.00 0.00
F
0.00 0.50 0.00 | Cs2F4Hg | Cs Cs Hg F F F F 0 3 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 6 o o + 0 6 + o + 0 5 o o + 0 5 o + + 1 6 o o o 1 6 + o o 1 5 o o o 1 5 o + o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 4 o o o 2 4 - - - 2 6 o o o 2 6 o - o 2 5 - o o 2 5 o o o 2 3 o o o | data_Cs2HgF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75
_cell_length_b 4.75
_cell_length_c 8.06
_cell_angle_alpha 107.14
_cell_angle_beta 107.14
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2HgF4
_chemical_formula_sum 'Cs2 Hg1 F4'
_cell_volume 165.61
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs4 1 0.36 0.36 0.71 1.0
Cs Cs5 1 0.64 0.64 0.29 1.0
Hg Hg6 1 0.0 0.0 0.0 1.0
F F0 1 0.16 0.16 0.31 1.0
F F1 1 0.84 0.84 0.69 1.0
F F2 1 0.5 0.0 0.0 1.0
F F3 1 0.0 0.5 0.0 1.0
| Cs
Cs 1 4.6
Hg 2 4.0 1 75
F 3 2.3 1 0 2 0
F 2 3.0 1 47 4 180
F 3 2.4 2 53 4 -118
F 3 2.4 2 53 4 118 | mb-log-gvrh-00268 | I4/mmm
Hg (1a) F[Hg]F.[F].[F].[F].[F]
F (2c) [Cs][Hg][Cs].F[Cs].[Cs][Hg]
Cs (2e) F[Cs].[F].[F].[F].[F].[F].[F].[F].[F]
F (2e) F[Hg].[Cs] | Cs Cs Hg F F F F 4.75 4.75 8.06 107 107 90 | Cs2HgF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded in a 9-coordinate geometry to four equivalent F(2) and five equivalent F(1) atoms. All Cs(1)-F(2) bond lengths are 3.14 Å. There is one shorter (2.93 Å) and four longer (3.37 Å) Cs(1)-F(1) bond lengths. Hg(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing HgF6 octahedra. The corner-sharing octahedra are not tilted. Both Hg(1)-F(1) bond lengths are 2.35 Å. All Hg(1)-F(2) bond lengths are 2.38 Å. There are two inequivalent F sites. In the first F site, F(2) is bonded to four equivalent Cs(1) and two equivalent Hg(1) atoms to form FCs4Hg2 octahedra that share corners with two equivalent F(2)Cs4Hg2 octahedra, corners with twelve equivalent F(1)Cs5Hg octahedra, edges with two equivalent F(2)Cs4Hg2 octahedra, faces with four equivalent F(2)Cs4Hg2 octahedra, and faces with four equivalent F(1)Cs5Hg octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the second F site, F(1) is bonded to five equivalent Cs(1) and one Hg(1) atom to form distorted FCs5Hg octahedra that share corners with five equivalent F(1)Cs5Hg octahedra, corners with twelve equivalent F(2)Cs4Hg2 octahedra, edges with eight equivalent F(1)Cs5Hg octahedra, and faces with four equivalent F(2)Cs4Hg2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. |
Si Si Si Si Si Si Mo Mo Pt Pt Pt Pt | data_Si3MoPt2
_symmetry_space_group_name_H-M Pmc2_1
_cell_length_a 3.51
_cell_length_b 9.25
_cell_length_c 5.54
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 26
_chemical_formula_structural Si3MoPt2
_chemical_formula_sum 'Si6 Mo2 Pt4'
_cell_volume 179.84
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-x, y, z'
4 'x, -y, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 2 0.0 0.13 0.34 1.0
Si Si1 2 0.5 0.22 0.68 1.0
Si Si2 2 0.5 0.44 0.17 1.0
Mo Mo3 2 0.0 0.39 0.5 1.0
Pt Pt4 2 0.0 0.29 1.0 1.0
Pt Pt5 2 0.5 0.03 0.0 1.0
| 3.5 9.3 5.5
90 90 90
Si
0.50 0.44 0.17
Si
0.50 0.78 0.18
Si
0.00 0.13 0.34
Si
0.50 0.56 0.67
Si
0.50 0.22 0.68
Si
0.00 0.87 0.84
Mo
0.00 0.61 1.00
Mo
0.00 0.39 0.50
Pt
0.00 0.29 1.00
Pt
0.50 0.03 0.00
Pt
0.00 0.71 0.50
Pt
0.50 0.97 0.50 | Mo2Pt4Si6 | Si Si Si Si Si Si Mo Mo Pt Pt Pt Pt 0 8 o o - 0 8 + o - 0 7 o o o 0 7 + o o 0 6 o o - 0 6 + o - 1 6 o o - 1 6 + o - 1 10 o o o 1 10 + o o 1 5 o o - 1 5 + o - 1 9 o + o 1 11 o o o 2 9 - o o 2 9 o o o 2 11 - - o 2 11 o - o 2 4 - o o 2 4 o o o 2 8 o o - 2 7 o o o 3 7 o o o 3 7 + o o 3 10 o o o 3 10 + o o 3 6 o o o 3 6 + o o 4 7 o o o 4 7 + o o 4 8 o o o 4 8 + o o 4 11 o - o 4 9 o o + 5 11 - o o 5 11 o o o 5 9 - + + 5 9 o + + 5 10 o o o 5 6 o o o 6 8 o o o 6 10 o o o 6 10 o o + 7 8 o o - 7 8 o o o 7 10 o o o 8 9 - o + 8 9 o o + 9 11 o - - 9 11 o - o 10 11 - o o 10 11 o o o | data_Si3MoPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51
_cell_length_b 9.25
_cell_length_c 5.54
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si3MoPt2
_chemical_formula_sum 'Si6 Mo2 Pt4'
_cell_volume 179.84
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.5 0.44 0.17 1.0
Si Si1 1 0.5 0.78 0.18 1.0
Si Si2 1 0.0 0.13 0.34 1.0
Si Si3 1 0.5 0.56 0.67 1.0
Si Si4 1 0.5 0.22 0.68 1.0
Si Si5 1 0.0 0.87 0.84 1.0
Mo Mo6 1 0.0 0.61 1.0 1.0
Mo Mo7 1 0.0 0.39 0.5 1.0
Pt Pt8 1 0.0 0.29 1.0 1.0
Pt Pt9 1 0.5 0.03 0.0 1.0
Pt Pt10 1 0.0 0.71 0.5 1.0
Pt Pt11 1 0.5 0.97 0.5 1.0
| Si
Si 1 3.2
Si 1 3.5 2 144
Si 1 3.0 2 65 3 -60
Si 3 2.7 4 39 1 120
Si 4 3.5 2 75 1 -149
Mo 4 2.6 6 49 5 -22
Mo 4 2.5 1 54 5 -59
Pt 5 2.5 8 70 7 43
Pt 3 2.7 1 76 5 -108
Pt 6 2.4 4 44 2 46
Pt 2 2.5 6 40 11 171 | mb-log-gvrh-00296 | Pmc2_1
Pt (2a) [Pt]1[Si]2[Pt][Si]3[Pt]4562[Si]1[Mo@@]34[Mo]([Si]5)[Si]6
Si (2a) [Si]1[Pt]2[Pt]3[Si]4562[Mo]21[Si][Pt]5[Pt]6[Pt]342
Mo (2a) [Si][Pt]1[Si][Mo]23([Si]1)([Si][Pt][Si]2)[Si][Pt][Si]3
Pt (2b) [Pt]1[Si]2[Pt]3[Si][Pt]4562[Si@@]1([Pt][Si]34)[Pt]([Si]5)[Si]6
Si (2b) [Si]1[Mo]234[Mo]561[Si]1784[Pt]2[Mo]231[Mo]68([Pt]57)[Si]2
Si (2b) [Si]1[Pt]23[Si][Mo]456[Mo]71([Si]1834[Pt]2([Pt]71)[Pt]68)[Si]5 | Si Si Si Si Si Si Mo Mo Pt Pt Pt Pt 3.51 9.25 5.54 90 90 90 | MoPt2Si3 crystallizes in the orthorhombic Pmc2_1 space group. Mo(1) is bonded in a 7-coordinate geometry to one Si(1), two equivalent Si(2), and four equivalent Si(3) atoms. The Mo(1)-Si(1) bond length is 2.56 Å. Both Mo(1)-Si(2) bond lengths are 2.56 Å. There are two shorter (2.54 Å) and two longer (2.58 Å) Mo(1)-Si(3) bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 5-coordinate geometry to one Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. The Pt(1)-Si(1) bond length is 2.40 Å. Both Pt(1)-Si(2) bond lengths are 2.58 Å. Both Pt(1)-Si(3) bond lengths are 2.43 Å. In the second Pt site, Pt(2) is bonded in a 6-coordinate geometry to two equivalent Si(2) and four equivalent Si(1) atoms. There is one shorter (2.50 Å) and one longer (2.52 Å) Pt(2)-Si(2) bond length. There are two shorter (2.46 Å) and two longer (2.74 Å) Pt(2)-Si(1) bond lengths. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 6-coordinate geometry to one Mo(1), one Pt(1), and four equivalent Pt(2) atoms. In the second Si site, Si(2) is bonded in a 6-coordinate geometry to two equivalent Mo(1), two equivalent Pt(1), and two equivalent Pt(2) atoms. In the third Si site, Si(3) is bonded in a 6-coordinate geometry to four equivalent Mo(1) and two equivalent Pt(1) atoms. |
K K K K Ag Ag P P | data_K2AgP
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 9.94
_cell_length_b 7.75
_cell_length_c 6.05
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural K2AgP
_chemical_formula_sum 'K8 Ag4 P4'
_cell_volume 466.14
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z+1/2'
4 'x, y, -z+1/2'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y, -z+1/2'
8 'x, -y, z+1/2'
9 'x+1/2, y+1/2, z'
10 '-x+1/2, -y+1/2, -z'
11 '-x+1/2, -y+1/2, z+1/2'
12 'x+1/2, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x+1/2, y+1/2, -z+1/2'
16 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 8 0.17 0.14 0.75 1.0
Ag Ag1 4 0.0 0.5 0.0 1.0
P P2 4 0.0 0.25 0.25 1.0
| 6.1 6.3 6.3
104 90 90
K
0.75 0.31 0.97
K
0.75 0.97 0.31
K
0.25 0.69 0.03
K
0.25 0.03 0.69
Ag
0.50 0.50 0.50
Ag
0.00 0.50 0.50
P
0.75 0.75 0.75
P
0.25 0.25 0.25 | Ag2K4P2 | K K K K Ag Ag P P 0 3 o o o 0 3 + o o 0 7 o o + 0 7 + o + 0 2 o o + 0 2 + o + 0 4 o o o 0 4 o o + 0 6 o - o 0 6 o o o 0 1 o - o 0 1 o - + 0 1 o o + 0 5 + o o 0 5 + o + 1 2 o o o 1 2 + o o 1 4 o o o 1 4 o + o 1 7 o + o 1 7 + + o 1 3 o + o 1 3 + + o 1 6 o o - 1 6 o o o 1 5 + o o 1 5 + + o 2 5 o o - 2 5 o o o 2 6 - o - 2 6 o o - 2 4 o o - 2 4 o o o 2 3 o o - 2 3 o + - 2 3 o + o 2 7 o o o 2 7 o + o 3 5 o - o 3 5 o o o 3 6 - - o 3 6 o - o 3 4 o - o 3 4 o o o 3 7 o o o 3 7 o o + 4 7 o o o 4 6 o o o 5 6 - o o 5 7 o o o | data_K2AgP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05
_cell_length_b 6.3
_cell_length_c 6.3
_cell_angle_alpha 104.13
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2AgP
_chemical_formula_sum 'K4 Ag2 P2'
_cell_volume 233.07
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K2 1 0.75 0.31 0.97 1.0
K K3 1 0.75 0.97 0.31 1.0
K K4 1 0.25 0.69 0.03 1.0
K K5 1 0.25 0.03 0.69 1.0
Ag Ag6 1 0.5 0.5 0.5 1.0
Ag Ag7 1 0.0 0.5 0.5 1.0
P P0 1 0.75 0.75 0.75 1.0
P P1 1 0.25 0.25 0.25 1.0
| K
K 1 6.5
K 2 3.7 1 90
K 1 3.7 3 60 2 180
Ag 1 3.8 2 30 3 0
Ag 5 3.0 3 66 4 -40
P 5 2.5 1 62 2 -19
P 5 2.5 6 52 3 -72 | mb-log-gvrh-00306 | Cmcm
Ag (2b) [Ag]1[P][Ag]21[Ag][P]2
P (2c) [K][P]1([K])[Ag][Ag]1.[K][K]
K (4g) [K][P]1([K])[Ag][Ag]1.[K]P([Ag]=[Ag]P([K])[K])[K].[K][P][K] | K K K K Ag Ag P P 6.05 6.3 6.3 104 90 90 | K2AgP crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 6-coordinate geometry to two equivalent Ag(1) and four equivalent P(1) atoms. Both K(1)-Ag(1) bond lengths are 3.60 Å. There are a spread of K(1)-P(1) bond distances ranging from 3.39-3.57 Å. Ag(1) is bonded in a distorted linear geometry to four equivalent K(1) and two equivalent P(1) atoms. Both Ag(1)-P(1) bond lengths are 2.46 Å. P(1) is bonded in a 10-coordinate geometry to eight equivalent K(1) and two equivalent Ag(1) atoms. |
Cu Cu Cu Cu Si Si Te Te Te Te Te Te | data_Cu2SiTe3
_symmetry_space_group_name_H-M Cc
_cell_length_a 7.3
_cell_length_b 12.67
_cell_length_c 7.31
_cell_angle_alpha 90.0
_cell_angle_beta 109.16
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 9
_chemical_formula_structural Cu2SiTe3
_chemical_formula_sum 'Cu8 Si4 Te12'
_cell_volume 638.17
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z+1/2'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 4 0.41 0.42 0.5 1.0
Cu Cu1 4 0.42 0.25 1.0 1.0
Si Si2 4 0.43 0.91 0.01 1.0
Te Te3 4 0.29 0.08 0.13 1.0
Te Te4 4 0.3 0.25 0.63 1.0
Te Te5 4 0.3 0.42 0.12 1.0
| 8.5 12.6 7.3
30 54 59
Cu
1.00 1.00 0.00
Cu
1.00 0.67 0.01
Cu
0.50 0.33 0.99
Cu
0.50 0.67 0.00
Si
0.01 0.34 1.00
Si
0.51 1.00 1.00
Te
0.13 1.00 0.25
Te
0.12 0.33 0.26
Te
0.62 1.00 0.26
Te
0.13 0.66 0.26
Te
0.63 0.34 0.24
Te
0.63 0.67 0.24 | Cu4Si2Te6 | Cu Cu Cu Cu Si Si Te Te Te Te Te Te 0 8 o o o 0 9 + o o 0 7 + + - 0 6 + o o 1 11 o o o 1 7 + o o 1 9 + o o 1 6 + o - 2 7 o o + 2 8 o - + 2 11 o o o 2 10 o o + 3 9 o o o 3 10 o o o 3 8 o o - 3 11 o o o 4 10 - o + 4 6 o - + 4 7 o o + 4 9 o o o 5 6 o o + 5 11 o o + 5 10 o + o 5 8 o o + | data_Cu2SiTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46
_cell_length_b 12.65
_cell_length_c 7.3
_cell_angle_alpha 30.06
_cell_angle_beta 54.64
_cell_angle_gamma 59.94
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2SiTe3
_chemical_formula_sum 'Cu4 Si2 Te6'
_cell_volume 319.08
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 1.0 1.0 0.0 1.0
Cu Cu1 1 1.0 0.67 0.01 1.0
Cu Cu2 1 0.5 0.33 0.99 1.0
Cu Cu3 1 0.5 0.67 0.0 1.0
Si Si4 1 0.01 0.34 1.0 1.0
Si Si5 1 0.51 1.0 1.0 1.0
Te Te6 1 0.13 1.0 0.25 1.0
Te Te7 1 0.12 0.33 0.26 1.0
Te Te8 1 0.62 1.0 0.26 1.0
Te Te9 1 0.13 0.66 0.26 1.0
Te Te10 1 0.63 0.34 0.24 1.0
Te Te11 1 0.63 0.67 0.24 1.0
| Cu
Cu 1 4.1
Cu 2 4.2 1 91
Cu 3 4.1 2 61 1 124
Si 3 4.1 4 61 2 180
Si 1 5.9 3 91 2 -178
Te 5 4.9 4 65 3 75
Te 5 4.9 4 66 3 -144
Te 1 2.6 7 23 6 -1
Te 5 2.5 4 36 8 -68
Te 4 2.6 10 108 8 -28
Te 4 2.6 2 35 3 37 | mb-log-gvrh-00313 | P1
Te (1a) [Cu][Te][Cu].[Si].[Si]
Te (1a) [Cu][Te][Cu].[Si].[Si]
Te (1a) [Si][Te][Cu].[Cu].[Cu]
Te (1a) [Si][Te][Cu].[Cu].[Cu]
Te (1a) [Si][Te][Cu].[Cu].[Cu]
Te (1a) [Si][Te][Cu].[Cu].[Cu]
Cu (1a) [Te][Cu]([Te])([Te])[Te]
Cu (1a) [Te][Cu]([Te])([Te])[Te]
Cu (1a) [Te][Cu]([Te])([Te])[Te]
Cu (1a) [Te][Cu]([Te])([Te])[Te]
Si (1a) [Te][Si]([Te])([Te])[Te]
Si (1a) [Te][Si]([Te])([Te])[Te] | Cu Cu Cu Cu Si Si Te Te Te Te Te Te 8.46 12.65 7.3 30 54 59 | Cu2SiTe3 is Enargite-like structured and crystallizes in the monoclinic Cc space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Te(1), one Te(2), and two equivalent Te(3) atoms to form CuTe4 tetrahedra that share corners with two equivalent Cu(1)Te4 tetrahedra, corners with five equivalent Cu(2)Te4 tetrahedra, and corners with five equivalent Si(1)Te4 tetrahedra. The Cu(1)-Te(1) bond length is 2.62 Å. The Cu(1)-Te(2) bond length is 2.59 Å. There is one shorter (2.45 Å) and one longer (2.63 Å) Cu(1)-Te(3) bond length. In the second Cu site, Cu(2) is bonded to one Te(1), one Te(3), and two equivalent Te(2) atoms to form CuTe4 tetrahedra that share corners with two equivalent Cu(2)Te4 tetrahedra, corners with five equivalent Cu(1)Te4 tetrahedra, and corners with five equivalent Si(1)Te4 tetrahedra. The Cu(2)-Te(1) bond length is 2.65 Å. The Cu(2)-Te(3) bond length is 2.58 Å. There is one shorter (2.55 Å) and one longer (2.62 Å) Cu(2)-Te(2) bond length. Si(1) is bonded to one Te(2), one Te(3), and two equivalent Te(1) atoms to form SiTe4 tetrahedra that share corners with two equivalent Si(1)Te4 tetrahedra, corners with five equivalent Cu(1)Te4 tetrahedra, and corners with five equivalent Cu(2)Te4 tetrahedra. The Si(1)-Te(2) bond length is 2.52 Å. The Si(1)-Te(3) bond length is 2.56 Å. There is one shorter (2.63 Å) and one longer (2.65 Å) Si(1)-Te(1) bond length. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to one Cu(1), one Cu(2), and two equivalent Si(1) atoms to form TeCu2Si2 tetrahedra that share corners with two equivalent Te(1)Cu2Si2 tetrahedra, corners with five equivalent Te(2)Cu3Si tetrahedra, and corners with five equivalent Te(3)Cu3Si tetrahedra. In the second Te site, Te(2) is bonded to one Cu(1), two equivalent Cu(2), and one Si(1) atom to form TeCu3Si tetrahedra that share corners with two equivalent Te(2)Cu3Si tetrahedra, corners with five equivalent Te(1)Cu2Si2 tetrahedra, and corners with five equivalent Te(3)Cu3Si tetrahedra. In the third Te site, Te(3) is bonded to one Cu(2), two equivalent Cu(1), and one Si(1) atom to form TeCu3Si tetrahedra that share corners with two equivalent Te(3)Cu3Si tetrahedra, corners with five equivalent Te(1)Cu2Si2 tetrahedra, and corners with five equivalent Te(2)Cu3Si tetrahedra. |
Tb B B | data_TbB2
_symmetry_space_group_name_H-M P6/mmm
_cell_length_a 3.31
_cell_length_b 3.31
_cell_length_c 3.9
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 191
_chemical_formula_structural TbB2
_chemical_formula_sum 'Tb1 B2'
_cell_volume 36.97
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z'
4 '-x+y, -x, -z'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z'
8 'x, y, -z'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z'
12 '-y, x-y, -z'
13 '-y, -x, -z'
14 'y, x, z'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z'
18 'x-y, -y, z'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z'
22 '-x, -x+y, z'
23 'x-y, -y, -z'
24 '-x+y, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.0 0.0 0.0 1.0
B B1 2 0.33 0.67 0.5 1.0
| 3.3 3.3 3.9
90 90 119
Tb
0.00 0.00 0.00
B
0.33 0.67 0.50
B
0.67 0.33 0.50 | B2Tb | Tb B B 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o | data_TbB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31
_cell_length_b 3.31
_cell_length_c 3.9
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbB2
_chemical_formula_sum 'Tb1 B2'
_cell_volume 36.97
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb2 1 0.0 0.0 0.0 1.0
B B0 1 0.33 0.67 0.5 1.0
B B1 1 0.67 0.33 0.5 1.0
| Tb
B 1 2.7
B 2 1.9 1 70 | mb-log-gvrh-00319 | P6/mmm
Tb (1a) [Tb]B1[B]B2[Tb][B@]34B5[Tb]B1[B]B2[Tb]3B5B([B]([B]4)([Tb])[Tb])[Tb]
B (2d) [B]B([B])[B] | Tb B B 3.31 3.31 3.9 90 90 120 | TbB6 crystallizes in the hexagonal P6/mmm space group. Tb(1) is bonded to twelve equivalent B(1) atoms to form face-sharing TbB12 cuboctahedra. All Tb(1)-B(1) bond lengths are 2.72 Å. B(1) is bonded in a 2-coordinate geometry to two equivalent Tb(1) and two equivalent B(1) atoms. Both B(1)-B(1) bond lengths are 0.03 Å. |
Er Er Si Si O O O O O O O | data_Er2Si2O7
_symmetry_space_group_name_H-M C2/m
_cell_length_a 6.86
_cell_length_b 9.0
_cell_length_c 4.77
_cell_angle_alpha 90.0
_cell_angle_beta 102.08
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural Er2Si2O7
_chemical_formula_sum 'Er4 Si4 O14'
_cell_volume 288.08
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 4 0.0 0.31 0.0 1.0
Si Si1 4 0.22 0.0 0.41 1.0
O O2 8 0.24 0.15 0.22 1.0
O O3 4 0.12 0.5 0.29 1.0
O O4 2 0.0 0.0 0.5 1.0
| 4.8 5.7 5.7
105 97 97
Er
0.00 0.31 0.69
Er
0.00 0.69 0.31
Si
0.41 0.22 0.22
Si
0.59 0.78 0.78
O
0.78 0.92 0.61
O
0.22 0.39 0.08
O
0.22 0.08 0.39
O
0.78 0.61 0.92
O
0.50 0.00 0.00
O
0.29 0.62 0.62
O
0.71 0.38 0.38 | Er2O7Si2 | Er Er Si Si O O O O O O O 0 4 - - o 0 10 - o o 0 7 - o o 0 6 o o o 0 9 o o o 0 5 o o + 1 7 - o - 1 10 - o o 1 4 - o o 1 5 o o o 1 9 o o o 1 6 o + o 2 6 o o o 2 5 o o o 2 8 o o o 2 10 o o o 3 9 o o o 3 8 o + + 3 7 o o o 3 4 o o o | data_Er2Si2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77
_cell_length_b 5.66
_cell_length_c 5.66
_cell_angle_alpha 105.37
_cell_angle_beta 97.29
_cell_angle_gamma 97.29
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Si2O7
_chemical_formula_sum 'Er2 Si2 O7'
_cell_volume 144.04
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er9 1 0.0 0.31 0.69 1.0
Er Er10 1 0.0 0.69 0.31 1.0
Si Si7 1 0.41 0.22 0.22 1.0
Si Si8 1 0.59 0.78 0.78 1.0
O O0 1 0.78 0.92 0.61 1.0
O O1 1 0.22 0.39 0.08 1.0
O O2 1 0.22 0.08 0.39 1.0
O O3 1 0.78 0.61 0.92 1.0
O O4 1 0.5 0.0 0.0 1.0
O O5 1 0.29 0.62 0.62 1.0
O O6 1 0.71 0.38 0.38 1.0
| Er
Er 1 3.5
Si 1 3.5 2 60
Si 1 3.5 2 61 3 77
O 4 1.6 2 87 3 88
O 3 1.6 2 34 1 147
O 3 1.6 1 34 6 -130
O 4 1.6 5 110 1 110
O 3 1.6 7 108 6 -118
O 4 1.6 1 30 2 -8
O 3 1.6 9 105 7 120 | mb-log-gvrh-00329 | C2/m
O (1c) [Si]O[Si]
Er (2g) [O][Er]([O])([O])([O])([O])[O]
Si (2i) [O][Si]([O])([O])[O]
O (2i) [Si]O[Er].[Er]
O (4j) [Si]O[Er].[Er] | Er Er Si Si O O O O O O O 4.77 5.66 5.66 105 97 97 | Er2Si2O7 crystallizes in the monoclinic C2/m space group. Er(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted ErO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with three equivalent Er(1)O6 octahedra. Both Er(1)-O(2) bond lengths are 2.24 Å. There are two shorter (2.27 Å) and two longer (2.28 Å) Er(1)-O(1) bond lengths. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with six equivalent Er(1)O6 octahedra and a cornercorner with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-57°. The Si(1)-O(2) bond length is 1.61 Å. The Si(1)-O(3) bond length is 1.65 Å. Both Si(1)-O(1) bond lengths are 1.65 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Er(1) and one Si(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Er(1) and one Si(1) atom. In the third O site, O(3) is bonded in a linear geometry to two equivalent Si(1) atoms. |
Zn Zn Zn Zn Zn Zn Zn Zn Sb Sb Sb Sb Sb Sb Sb Sb | data_ZnSb
_symmetry_space_group_name_H-M Pbca
_cell_length_a 6.28
_cell_length_b 7.82
_cell_length_c 8.23
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 61
_chemical_formula_structural ZnSb
_chemical_formula_sum 'Zn8 Sb8'
_cell_volume 404.68
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x+1/2, -y+1/2, -z'
6 '-x+1/2, y+1/2, z'
7 '-x, y+1/2, -z+1/2'
8 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 8 0.04 0.61 0.87 1.0
Sb Sb1 8 0.14 0.08 0.11 1.0
| 6.3 7.8 8.2
90 90 90
Zn
0.46 0.11 0.87
Zn
0.96 0.39 0.13
Zn
0.54 0.61 0.63
Zn
0.04 0.89 0.37
Zn
0.54 0.89 0.13
Zn
0.04 0.61 0.87
Zn
0.46 0.39 0.37
Zn
0.96 0.11 0.63
Sb
0.14 0.08 0.11
Sb
0.64 0.42 0.89
Sb
0.86 0.58 0.39
Sb
0.36 0.92 0.61
Sb
0.86 0.92 0.89
Sb
0.36 0.58 0.11
Sb
0.14 0.42 0.61
Sb
0.64 0.08 0.39 | Sb8Zn8 | Zn Zn Zn Zn Zn Zn Zn Zn Sb Sb Sb Sb Sb Sb Sb Sb 0 11 o - o 0 8 o o + 0 4 o - + 0 12 o - o 0 9 o o o 1 9 o o - 1 10 o o o 1 8 + o o 1 13 + o o 1 5 + o - 2 14 o o o 2 6 o o o 2 11 o o o 2 10 o o o 2 9 o o o 3 10 - o o 3 15 - + o 3 7 - + o 3 8 o + o 3 11 o o o 4 13 o o o 4 8 o + o 4 12 o o - 4 15 o + o 5 9 - o o 5 12 - o o 5 14 o o o 5 13 o o + 6 13 o o o 6 14 o o o 6 15 o o o 6 10 o o o 7 15 o o o 7 12 o - o 7 11 + - o 7 14 + o o 8 12 - - - 9 13 o o + 10 14 + o o 11 15 o + o | data_ZnSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28
_cell_length_b 7.82
_cell_length_c 8.23
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSb
_chemical_formula_sum 'Zn8 Sb8'
_cell_volume 404.68
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.46 0.11 0.87 1.0
Zn Zn1 1 0.96 0.39 0.13 1.0
Zn Zn2 1 0.54 0.61 0.63 1.0
Zn Zn3 1 0.04 0.89 0.37 1.0
Zn Zn4 1 0.54 0.89 0.13 1.0
Zn Zn5 1 0.04 0.61 0.87 1.0
Zn Zn6 1 0.46 0.39 0.37 1.0
Zn Zn7 1 0.96 0.11 0.63 1.0
Sb Sb8 1 0.14 0.08 0.11 1.0
Sb Sb9 1 0.64 0.42 0.89 1.0
Sb Sb10 1 0.86 0.58 0.39 1.0
Sb Sb11 1 0.36 0.92 0.61 1.0
Sb Sb12 1 0.86 0.92 0.89 1.0
Sb Sb13 1 0.36 0.58 0.11 1.0
Sb Sb14 1 0.14 0.42 0.61 1.0
Sb Sb15 1 0.64 0.08 0.39 1.0
| Zn
Zn 1 7.3
Zn 1 4.4 2 45
Zn 3 4.4 2 99 1 -128
Zn 4 3.7 3 70 2 -29
Zn 3 3.7 4 70 1 -44
Zn 3 2.7 2 44 5 91
Zn 1 3.7 7 62 2 0
Sb 7 3.8 2 98 3 -179
Sb 1 2.7 3 35 8 85
Sb 2 2.7 3 20 7 167
Sb 3 2.7 4 38 6 -84
Sb 3 3.8 12 71 10 -53
Sb 5 2.7 7 35 4 -85
Sb 6 2.7 7 20 3 -167
Sb 7 2.7 8 38 2 84 | mb-log-gvrh-00342 | Pbca
Zn (8c) [Sb][Zn]12([Sb])[Sb][Zn]2[Sb]1
Sb (8c) [Zn][Zn][Sb]([Zn])[Zn].[Sb] | Zn Zn Zn Zn Zn Zn Zn Zn Sb Sb Sb Sb Sb Sb Sb Sb 6.28 7.82 8.23 90 90 90 | ZnSb is SC16 CuCl, stable at 5GPa structured and crystallizes in the orthorhombic Pbca space group. Zn(1) is bonded in a 5-coordinate geometry to one Zn(1) and four equivalent Sb(1) atoms. The Zn(1)-Zn(1) bond length is 2.79 Å. There are a spread of Zn(1)-Sb(1) bond distances ranging from 2.68-2.92 Å. Sb(1) is bonded in a 5-coordinate geometry to four equivalent Zn(1) and one Sb(1) atom. The Sb(1)-Sb(1) bond length is 2.82 Å. |
Pt Pt Pb Pb Pb Pb Pb Pb Pb Pb | data_PtPb4
_symmetry_space_group_name_H-M P4/nbm
_cell_length_a 6.8
_cell_length_b 6.8
_cell_length_c 6.14
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 125
_chemical_formula_structural PtPb4
_chemical_formula_sum 'Pt2 Pb8'
_cell_volume 284.12
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x, z'
3 '-x, -y, z'
4 'y, -x, z'
5 'x, -y, -z'
6 '-y, -x, -z'
7 '-x, y, -z'
8 'y, x, -z'
9 '-x+1/2, -y+1/2, -z'
10 'y+1/2, -x+1/2, -z'
11 'x+1/2, y+1/2, -z'
12 '-y+1/2, x+1/2, -z'
13 '-x+1/2, y+1/2, z'
14 'y+1/2, x+1/2, z'
15 'x+1/2, -y+1/2, z'
16 '-y+1/2, -x+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pt Pt0 2 0.0 0.0 0.0 1.0
Pb Pb1 8 0.17 0.33 0.75 1.0
| 6.1 6.8 6.8
90 90 90
Pt
0.00 0.75 0.75
Pt
0.00 0.25 0.25
Pb
0.25 0.92 0.08
Pb
0.25 0.08 0.58
Pb
0.75 0.42 0.58
Pb
0.75 0.08 0.92
Pb
0.75 0.92 0.42
Pb
0.75 0.58 0.08
Pb
0.25 0.58 0.42
Pb
0.25 0.42 0.92 | Pb8Pt2 | Pt Pt Pb Pb Pb Pb Pb Pb Pb Pb 0 4 - o o 0 7 - o + 0 6 - o o 0 5 - + o 0 8 o o o 0 9 o o o 0 3 o + o 0 2 o o + 1 5 - o - 1 6 - - o 1 7 - o o 1 4 - o o 1 2 o - o 1 3 o o o 1 9 o o - 1 8 o o o 2 5 - + - 2 5 o + - 2 9 o o - 2 9 o + - 2 8 o o o 2 7 o o o 2 3 o + - 2 3 o + o 2 6 o o o 3 6 - - o 3 6 o - o 3 8 o - o 3 8 o o o 3 9 o o o 3 5 o o o 3 4 o o o 4 8 o o o 4 8 + o o 4 9 o o o 4 6 o - o 4 6 o o o 4 5 o o o 4 7 o o o 4 7 o o + 5 9 o o o 5 6 o - o 5 6 o - + 5 7 o - + 5 7 o o + 6 8 o o o 6 7 o o o 7 9 o o - 7 9 + o - 7 8 o o o 8 9 o o - 8 9 o o o | data_PtPb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14
_cell_length_b 6.8
_cell_length_c 6.8
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural PtPb4
_chemical_formula_sum 'Pt2 Pb8'
_cell_volume 284.12
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pt Pt0 1 0.0 0.75 0.75 1.0
Pt Pt1 1 0.0 0.25 0.25 1.0
Pb Pb2 1 0.25 0.92 0.08 1.0
Pb Pb3 1 0.25 0.08 0.58 1.0
Pb Pb4 1 0.75 0.42 0.58 1.0
Pb Pb5 1 0.75 0.08 0.92 1.0
Pb Pb6 1 0.75 0.92 0.42 1.0
Pb Pb7 1 0.75 0.58 0.08 1.0
Pb Pb8 1 0.25 0.58 0.42 1.0
Pb Pb9 1 0.25 0.42 0.92 1.0
| Pt
Pt 1 4.8
Pb 1 5.0 2 61
Pb 2 2.9 1 76 3 127
Pb 4 3.9 2 100 1 -66
Pb 5 3.4 4 64 1 114
Pb 5 3.6 3 42 1 -100
Pb 7 3.4 5 62 3 -53
Pb 2 2.9 1 35 3 44
Pb 1 2.9 4 41 9 -125 | mb-log-gvrh-00353 | P4/nbm
Pt (2a) [Pb][Pt]([Pb])([Pb])([Pb])([Pb])[Pb].[Pb].[Pb]
Pb (8m) [Pb][Pb]1[Pt@@]2([Pb])[Pb][Pb][Pt@@]1([Pb]2)[Pb].[Pb][Pb].[Pb] | Pt Pt Pb Pb Pb Pb Pb Pb Pb Pb 6.14 6.8 6.8 90 90 90 | PtPb4 crystallizes in the tetragonal P4/nbm space group. Pt(1) is bonded in a 8-coordinate geometry to eight equivalent Pb(1) atoms. All Pt(1)-Pb(1) bond lengths are 2.95 Å. Pb(1) is bonded in a 9-coordinate geometry to two equivalent Pt(1) and seven equivalent Pb(1) atoms. There are a spread of Pb(1)-Pb(1) bond distances ranging from 3.27-3.57 Å. |
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