The crystal structure described by TlPbBiS3 crystallizes in the orthorhombic Imm2 space group. Tl(1) is bonded in a 6-coordinate geometry to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. Pb(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent S(2) and two equivalent S(3) atoms. Bi(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form a mixture of edge and corner-sharing BiS6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Tl(1) and two equivalent Bi(1) atoms. In the second S site, S(2) is bonded to two equivalent Tl(1), two equivalent Pb(1), and two equivalent Bi(1) atoms to form a mixture of distorted edge and corner-sharing STl2Bi2Pb2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the third S site, S(3) is bonded to two equivalent Tl(1), two equivalent Pb(1), and two equivalent Bi(1) atoms to form a mixture of distorted edge and corner-sharing STl2Bi2Pb2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. is represented by the CIF file [CIF]
data_TlBiPbS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.589
_cell_length_b   7.589
_cell_length_c   7.589
_cell_angle_alpha   148.229
_cell_angle_beta   133.704
_cell_angle_gamma   57.242
_symmetry_Int_Tables_number   1
_cell_volume   165.113
_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  Tl0  1  0.005  0.005  0.000  1.0
  Bi  Bi1  1  0.338  0.338  0.000  1.0
  Pb  Pb2  1  0.669  0.669  0.000  1.0
  S  S3  1  0.481  0.981  0.500  1.0
  S  S4  1  0.191  0.691  0.500  1.0
  S  S5  1  0.817  0.317  0.500  1.0
[/CIF]
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The crystal structure described by TlPbBiS3 crystallizes in the orthorhombic Imm2 space group. Tl(1) is bonded in a 6-coordinate geometry to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. Pb(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent S(2) and two equivalent S(3) atoms. Bi(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form a mixture of edge and corner-sharing BiS6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Tl(1) and two equivalent Bi(1) atoms. In the second S site, S(2) is bonded to two equivalent Tl(1), two equivalent Pb(1), and two equivalent Bi(1) atoms to form a mixture of distorted edge and corner-sharing STl2Bi2Pb2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the third S site, S(3) is bonded to two equivalent Tl(1), two equivalent Pb(1), and two equivalent Bi(1) atoms to form a mixture of distorted edge and corner-sharing STl2Bi2Pb2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. is represented by the CIF file [CIF]
data_TlBiPbS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.589
_cell_length_b   7.589
_cell_length_c   7.589
_cell_angle_alpha   148.229
_cell_angle_beta   133.704
_cell_angle_gamma   57.242
_symmetry_Int_Tables_number   1
_cell_volume   165.113
_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  Tl0  1  0.005  0.005  0.000  1.0
  Bi  Bi1  1  0.338  0.338  0.000  1.0
  Pb  Pb2  1  0.669  0.669  0.000  1.0
  S  S3  1  0.481  0.981  0.500  1.0
  S  S4  1  0.191  0.691  0.500  1.0
  S  S5  1  0.817  0.317  0.500  1.0
[/CIF]
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