The compound described by CuBiS2 is Chalcostibite structured and crystallizes in the orthorhombic Pnma space group. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form corner-sharing CuS4 tetrahedra. Bi(1) is bonded in a 3-coordinate geometry to two equivalent S(1) and three equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Cu(1) and two equivalent Bi(1) atoms to form corner-sharing SCu2Bi2 tetrahedra. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Cu(1) and three equivalent Bi(1) atoms. is represented by the CIF file [CIF]
data_CuBiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.916
_cell_length_b   6.230
_cell_length_c   14.391
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   351.084
_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
  Cu  Cu0  1  0.250  0.244  0.829  1.0
  Cu  Cu1  1  0.250  0.744  0.671  1.0
  Cu  Cu2  1  0.750  0.756  0.171  1.0
  Cu  Cu3  1  0.750  0.256  0.329  1.0
  Bi  Bi4  1  0.250  0.734  0.437  1.0
  Bi  Bi5  1  0.750  0.266  0.563  1.0
  Bi  Bi6  1  0.250  0.234  0.063  1.0
  Bi  Bi7  1  0.750  0.766  0.937  1.0
  S  S8  1  0.750  0.621  0.320  1.0
  S  S9  1  0.250  0.379  0.680  1.0
  S  S10  1  0.750  0.121  0.180  1.0
  S  S11  1  0.250  0.879  0.820  1.0
  S  S12  1  0.250  0.139  0.401  1.0
  S  S13  1  0.750  0.361  0.901  1.0
  S  S14  1  0.250  0.639  0.099  1.0
  S  S15  1  0.750  0.861  0.599  1.0
[/CIF]
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The compound described by CuBiS2 is Chalcostibite structured and crystallizes in the orthorhombic Pnma space group. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form corner-sharing CuS4 tetrahedra. Bi(1) is bonded in a 3-coordinate geometry to two equivalent S(1) and three equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Cu(1) and two equivalent Bi(1) atoms to form corner-sharing SCu2Bi2 tetrahedra. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Cu(1) and three equivalent Bi(1) atoms. is represented by the CIF file [CIF]
data_CuBiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.916
_cell_length_b   6.230
_cell_length_c   14.391
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   351.084
_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
  Cu  Cu0  1  0.250  0.244  0.829  1.0
  Cu  Cu1  1  0.250  0.744  0.671  1.0
  Cu  Cu2  1  0.750  0.756  0.171  1.0
  Cu  Cu3  1  0.750  0.256  0.329  1.0
  Bi  Bi4  1  0.250  0.734  0.437  1.0
  Bi  Bi5  1  0.750  0.266  0.563  1.0
  Bi  Bi6  1  0.250  0.234  0.063  1.0
  Bi  Bi7  1  0.750  0.766  0.937  1.0
  S  S8  1  0.750  0.621  0.320  1.0
  S  S9  1  0.250  0.379  0.680  1.0
  S  S10  1  0.750  0.121  0.180  1.0
  S  S11  1  0.250  0.879  0.820  1.0
  S  S12  1  0.250  0.139  0.401  1.0
  S  S13  1  0.750  0.361  0.901  1.0
  S  S14  1  0.250  0.639  0.099  1.0
  S  S15  1  0.750  0.861  0.599  1.0
[/CIF]
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