The material described by Ta3(BiS3)2 crystallizes in the hexagonal P6_3/mcm space group. Ta(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form distorted edge-sharing TaS6 pentagonal pyramids. Bi(1) is bonded in a linear geometry to two equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to three equivalent Ta(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Ta(1) and one Bi(1) atom. is represented by the CIF file [CIF]
data_Ta3(BiS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.750
_cell_length_b   5.750
_cell_length_c   17.438
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   499.348
_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
  Ta  Ta0  1  0.674  0.674  0.750  1.0
  Ta  Ta1  1  0.326  0.000  0.750  1.0
  Ta  Ta2  1  0.000  0.326  0.750  1.0
  Ta  Ta3  1  0.326  0.326  0.250  1.0
  Ta  Ta4  1  0.674  1.000  0.250  1.0
  Ta  Ta5  1  1.000  0.674  0.250  1.0
  Bi  Bi6  1  0.667  0.333  0.000  1.0
  Bi  Bi7  1  0.333  0.667  0.000  1.0
  Bi  Bi8  1  0.333  0.667  0.500  1.0
  Bi  Bi9  1  0.667  0.333  0.500  1.0
  S  S10  1  0.000  0.000  0.841  1.0
  S  S11  1  0.000  0.000  0.159  1.0
  S  S12  1  0.000  0.000  0.341  1.0
  S  S13  1  0.000  0.000  0.659  1.0
  S  S14  1  0.667  0.333  0.838  1.0
  S  S15  1  0.333  0.667  0.838  1.0
  S  S16  1  0.333  0.667  0.162  1.0
  S  S17  1  0.667  0.333  0.162  1.0
  S  S18  1  0.333  0.667  0.338  1.0
  S  S19  1  0.667  0.333  0.338  1.0
  S  S20  1  0.667  0.333  0.662  1.0
  S  S21  1  0.333  0.667  0.662  1.0
[/CIF]
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The material described by Ta3(BiS3)2 crystallizes in the hexagonal P6_3/mcm space group. Ta(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form distorted edge-sharing TaS6 pentagonal pyramids. Bi(1) is bonded in a linear geometry to two equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to three equivalent Ta(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Ta(1) and one Bi(1) atom. is represented by the CIF file [CIF]
data_Ta3(BiS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.750
_cell_length_b   5.750
_cell_length_c   17.438
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   499.348
_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
  Ta  Ta0  1  0.674  0.674  0.750  1.0
  Ta  Ta1  1  0.326  0.000  0.750  1.0
  Ta  Ta2  1  0.000  0.326  0.750  1.0
  Ta  Ta3  1  0.326  0.326  0.250  1.0
  Ta  Ta4  1  0.674  1.000  0.250  1.0
  Ta  Ta5  1  1.000  0.674  0.250  1.0
  Bi  Bi6  1  0.667  0.333  0.000  1.0
  Bi  Bi7  1  0.333  0.667  0.000  1.0
  Bi  Bi8  1  0.333  0.667  0.500  1.0
  Bi  Bi9  1  0.667  0.333  0.500  1.0
  S  S10  1  0.000  0.000  0.841  1.0
  S  S11  1  0.000  0.000  0.159  1.0
  S  S12  1  0.000  0.000  0.341  1.0
  S  S13  1  0.000  0.000  0.659  1.0
  S  S14  1  0.667  0.333  0.838  1.0
  S  S15  1  0.333  0.667  0.838  1.0
  S  S16  1  0.333  0.667  0.162  1.0
  S  S17  1  0.667  0.333  0.162  1.0
  S  S18  1  0.333  0.667  0.338  1.0
  S  S19  1  0.667  0.333  0.338  1.0
  S  S20  1  0.667  0.333  0.662  1.0
  S  S21  1  0.333  0.667  0.662  1.0
[/CIF]
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