The compound described by Ni9BiTeS8 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Bi(1) and four equivalent S(1) atoms to form distorted corner-sharing NiBi2S4 octahedra. The corner-sharing octahedra are not tilted. In the second Ni site, Ni(2) is bonded in a 4-coordinate geometry to one Te(1), two equivalent S(1), and two equivalent S(2) atoms. Bi(1) is bonded to two equivalent Ni(1) and four equivalent S(2) atoms to form corner-sharing BiNi2S4 octahedra. The corner-sharing octahedra are not tilted. Te(1) is bonded in a body-centered cubic geometry to eight equivalent Ni(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Ni(1) and four equivalent Ni(2) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to four equivalent Ni(2) and one Bi(1) atom. is represented by the CIF card [CIF]
data_Ni9BiTeS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.317
_cell_length_b   7.317
_cell_length_c   5.356
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   286.708
_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
  Ni  Ni0  1  0.000  0.000  0.500  1.0
  Ni  Ni1  1  0.181  0.500  0.751  1.0
  Ni  Ni2  1  0.819  0.500  0.751  1.0
  Ni  Ni3  1  0.500  0.819  0.751  1.0
  Ni  Ni4  1  0.500  0.181  0.751  1.0
  Ni  Ni5  1  0.819  0.500  0.249  1.0
  Ni  Ni6  1  0.181  0.500  0.249  1.0
  Ni  Ni7  1  0.500  0.181  0.249  1.0
  Ni  Ni8  1  0.500  0.819  0.249  1.0
  Bi  Bi9  1  0.000  0.000  0.000  1.0
  Te  Te10  1  0.500  0.500  0.500  1.0
  S  S11  1  0.315  0.000  0.500  1.0
  S  S12  1  0.685  0.000  0.500  1.0
  S  S13  1  0.000  0.685  0.500  1.0
  S  S14  1  0.000  0.315  0.500  1.0
  S  S15  1  0.272  0.272  0.000  1.0
  S  S16  1  0.728  0.728  0.000  1.0
  S  S17  1  0.272  0.728  0.000  1.0
  S  S18  1  0.728  0.272  0.000  1.0
[/CIF]
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The compound described by Ni9BiTeS8 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Bi(1) and four equivalent S(1) atoms to form distorted corner-sharing NiBi2S4 octahedra. The corner-sharing octahedra are not tilted. In the second Ni site, Ni(2) is bonded in a 4-coordinate geometry to one Te(1), two equivalent S(1), and two equivalent S(2) atoms. Bi(1) is bonded to two equivalent Ni(1) and four equivalent S(2) atoms to form corner-sharing BiNi2S4 octahedra. The corner-sharing octahedra are not tilted. Te(1) is bonded in a body-centered cubic geometry to eight equivalent Ni(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Ni(1) and four equivalent Ni(2) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to four equivalent Ni(2) and one Bi(1) atom. is represented by the CIF card [CIF]
data_Ni9BiTeS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.317
_cell_length_b   7.317
_cell_length_c   5.356
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   286.708
_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
  Ni  Ni0  1  0.000  0.000  0.500  1.0
  Ni  Ni1  1  0.181  0.500  0.751  1.0
  Ni  Ni2  1  0.819  0.500  0.751  1.0
  Ni  Ni3  1  0.500  0.819  0.751  1.0
  Ni  Ni4  1  0.500  0.181  0.751  1.0
  Ni  Ni5  1  0.819  0.500  0.249  1.0
  Ni  Ni6  1  0.181  0.500  0.249  1.0
  Ni  Ni7  1  0.500  0.181  0.249  1.0
  Ni  Ni8  1  0.500  0.819  0.249  1.0
  Bi  Bi9  1  0.000  0.000  0.000  1.0
  Te  Te10  1  0.500  0.500  0.500  1.0
  S  S11  1  0.315  0.000  0.500  1.0
  S  S12  1  0.685  0.000  0.500  1.0
  S  S13  1  0.000  0.685  0.500  1.0
  S  S14  1  0.000  0.315  0.500  1.0
  S  S15  1  0.272  0.272  0.000  1.0
  S  S16  1  0.728  0.728  0.000  1.0
  S  S17  1  0.272  0.728  0.000  1.0
  S  S18  1  0.728  0.272  0.000  1.0
[/CIF]
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