The material structure described by Tl4Bi2S5 crystallizes in the orthorhombic Pnma space group. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 4-coordinate geometry to one S(3), one S(5), and two equivalent S(1) atoms. In the second Tl site, Tl(2) is bonded in a rectangular see-saw-like geometry to one S(4) and three equivalent S(2) atoms. In the third Tl site, Tl(3) is bonded to one S(5), two equivalent S(3), and two equivalent S(4) atoms to form distorted TlS5 square pyramids that share corners with four equivalent Bi(1)S6 octahedra, edges with two equivalent Bi(1)S6 octahedra, edges with two equivalent Bi(2)S6 octahedra, and edges with two equivalent Tl(3)S5 square pyramids. The corner-sharing octahedral tilt angles range from 14-15°. In the fourth Tl site, Tl(4) is bonded in a 3-coordinate geometry to one S(3) and two equivalent S(2) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form BiS6 octahedra that share  a cornercorner with one Bi(2)S6 octahedra, corners with four equivalent Tl(3)S5 square pyramids, edges with two equivalent Bi(1)S6 octahedra, edges with two equivalent Bi(2)S6 octahedra, and edges with two equivalent Tl(3)S5 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the second Bi site, Bi(2) is bonded to one S(4), two equivalent S(5), and three equivalent S(1) atoms to form BiS6 octahedra that share  a cornercorner with one Bi(1)S6 octahedra, edges with two equivalent Bi(1)S6 octahedra, edges with four equivalent Bi(2)S6 octahedra, and edges with two equivalent Tl(3)S5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are five inequivalent S sites. In the first S site, S(4) is bonded to one Tl(2), two equivalent Tl(3), one Bi(2), and two equivalent Bi(1) atoms to form distorted STl3Bi3 octahedra that share  a cornercorner with one S(1)Tl2Bi4 octahedra,  a cornercorner with one S(2)Tl5Bi octahedra, edges with two equivalent S(1)Tl2Bi4 octahedra, edges with two equivalent S(4)Tl3Bi3 octahedra, and edges with two equivalent S(2)Tl5Bi octahedra. The corner-sharing octahedral tilt angles range from 2-16°. In the second S site, S(5) is bonded in a distorted rectangular see-saw-like geometry to one Tl(1), one Tl(3), and two equivalent Bi(2) atoms. In the third S site, S(1) is bonded to two equivalent Tl(1), one Bi(1), and three equivalent Bi(2) atoms to form STl2Bi4 octahedra that share  a cornercorner with one S(4)Tl3Bi3 octahedra,  a cornercorner with one S(2)Tl5Bi octahedra, edges with two equivalent S(4)Tl3Bi3 octahedra, and edges with four equivalent S(1)Tl2Bi4 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the fourth S site, S(2) is bonded to two equivalent Tl(4), three equivalent Tl(2), and one Bi(1) atom to form STl5Bi octahedra that share  a cornercorner with one S(1)Tl2Bi4 octahedra,  a cornercorner with one S(4)Tl3Bi3 octahedra, edges with two equivalent S(4)Tl3Bi3 octahedra, and edges with four equivalent S(2)Tl5Bi octahedra. The corner-sharing octahedral tilt angles range from 9-16°. In the fifth S site, S(3) is bonded in a 5-coordinate geometry to one Tl(1), one Tl(4), two equivalent Tl(3), and two equivalent Bi(1) atoms. is represented by the CIF file [CIF]
data_Tl4Bi2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.114
_cell_length_b   17.104
_cell_length_c   17.596
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1238.096
_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
  Tl  Tl0  1  0.250  0.192  0.920  1.0
  Tl  Tl1  1  0.250  0.692  0.580  1.0
  Tl  Tl2  1  0.750  0.808  0.080  1.0
  Tl  Tl3  1  0.250  0.428  0.917  1.0
  Tl  Tl4  1  0.750  0.572  0.083  1.0
  Tl  Tl5  1  0.250  0.928  0.583  1.0
  Tl  Tl6  1  0.750  0.072  0.417  1.0
  Tl  Tl7  1  0.250  0.185  0.265  1.0
  Tl  Tl8  1  0.750  0.815  0.735  1.0
  Tl  Tl9  1  0.250  0.685  0.235  1.0
  Tl  Tl10  1  0.750  0.315  0.765  1.0
  Tl  Tl11  1  0.250  0.183  0.569  1.0
  Tl  Tl12  1  0.750  0.817  0.431  1.0
  Tl  Tl13  1  0.250  0.683  0.931  1.0
  Tl  Tl14  1  0.750  0.317  0.069  1.0
  Tl  Tl15  1  0.750  0.308  0.420  1.0
  Bi  Bi16  1  0.750  0.570  0.757  1.0
  Bi  Bi17  1  0.250  0.430  0.243  1.0
  Bi  Bi18  1  0.250  0.930  0.257  1.0
  Bi  Bi19  1  0.750  0.070  0.743  1.0
  Bi  Bi20  1  0.250  0.442  0.589  1.0
  Bi  Bi21  1  0.750  0.558  0.411  1.0
  Bi  Bi22  1  0.250  0.942  0.911  1.0
  Bi  Bi23  1  0.750  0.058  0.089  1.0
  S  S24  1  0.250  0.433  0.418  1.0
  S  S25  1  0.750  0.567  0.582  1.0
  S  S26  1  0.250  0.933  0.082  1.0
  S  S27  1  0.750  0.067  0.918  1.0
  S  S28  1  0.750  0.548  0.907  1.0
  S  S29  1  0.250  0.952  0.407  1.0
  S  S30  1  0.750  0.048  0.593  1.0
  S  S31  1  0.250  0.181  0.734  1.0
  S  S32  1  0.750  0.819  0.266  1.0
  S  S33  1  0.250  0.681  0.766  1.0
  S  S34  1  0.750  0.319  0.234  1.0
  S  S35  1  0.250  0.455  0.742  1.0
  S  S36  1  0.750  0.545  0.258  1.0
  S  S37  1  0.250  0.955  0.758  1.0
  S  S38  1  0.750  0.045  0.242  1.0
  S  S39  1  0.750  0.335  0.598  1.0
  S  S40  1  0.250  0.665  0.402  1.0
  S  S41  1  0.250  0.452  0.093  1.0
  S  S42  1  0.250  0.165  0.098  1.0
  S  S43  1  0.750  0.835  0.902  1.0
[/CIF]
.
The material structure described by Tl4Bi2S5 crystallizes in the orthorhombic Pnma space group. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 4-coordinate geometry to one S(3), one S(5), and two equivalent S(1) atoms. In the second Tl site, Tl(2) is bonded in a rectangular see-saw-like geometry to one S(4) and three equivalent S(2) atoms. In the third Tl site, Tl(3) is bonded to one S(5), two equivalent S(3), and two equivalent S(4) atoms to form distorted TlS5 square pyramids that share corners with four equivalent Bi(1)S6 octahedra, edges with two equivalent Bi(1)S6 octahedra, edges with two equivalent Bi(2)S6 octahedra, and edges with two equivalent Tl(3)S5 square pyramids. The corner-sharing octahedral tilt angles range from 14-15°. In the fourth Tl site, Tl(4) is bonded in a 3-coordinate geometry to one S(3) and two equivalent S(2) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form BiS6 octahedra that share  a cornercorner with one Bi(2)S6 octahedra, corners with four equivalent Tl(3)S5 square pyramids, edges with two equivalent Bi(1)S6 octahedra, edges with two equivalent Bi(2)S6 octahedra, and edges with two equivalent Tl(3)S5 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the second Bi site, Bi(2) is bonded to one S(4), two equivalent S(5), and three equivalent S(1) atoms to form BiS6 octahedra that share  a cornercorner with one Bi(1)S6 octahedra, edges with two equivalent Bi(1)S6 octahedra, edges with four equivalent Bi(2)S6 octahedra, and edges with two equivalent Tl(3)S5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are five inequivalent S sites. In the first S site, S(4) is bonded to one Tl(2), two equivalent Tl(3), one Bi(2), and two equivalent Bi(1) atoms to form distorted STl3Bi3 octahedra that share  a cornercorner with one S(1)Tl2Bi4 octahedra,  a cornercorner with one S(2)Tl5Bi octahedra, edges with two equivalent S(1)Tl2Bi4 octahedra, edges with two equivalent S(4)Tl3Bi3 octahedra, and edges with two equivalent S(2)Tl5Bi octahedra. The corner-sharing octahedral tilt angles range from 2-16°. In the second S site, S(5) is bonded in a distorted rectangular see-saw-like geometry to one Tl(1), one Tl(3), and two equivalent Bi(2) atoms. In the third S site, S(1) is bonded to two equivalent Tl(1), one Bi(1), and three equivalent Bi(2) atoms to form STl2Bi4 octahedra that share  a cornercorner with one S(4)Tl3Bi3 octahedra,  a cornercorner with one S(2)Tl5Bi octahedra, edges with two equivalent S(4)Tl3Bi3 octahedra, and edges with four equivalent S(1)Tl2Bi4 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the fourth S site, S(2) is bonded to two equivalent Tl(4), three equivalent Tl(2), and one Bi(1) atom to form STl5Bi octahedra that share  a cornercorner with one S(1)Tl2Bi4 octahedra,  a cornercorner with one S(4)Tl3Bi3 octahedra, edges with two equivalent S(4)Tl3Bi3 octahedra, and edges with four equivalent S(2)Tl5Bi octahedra. The corner-sharing octahedral tilt angles range from 9-16°. In the fifth S site, S(3) is bonded in a 5-coordinate geometry to one Tl(1), one Tl(4), two equivalent Tl(3), and two equivalent Bi(1) atoms. is represented by the CIF file [CIF]
data_Tl4Bi2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.114
_cell_length_b   17.104
_cell_length_c   17.596
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1238.096
_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
  Tl  Tl0  1  0.250  0.192  0.920  1.0
  Tl  Tl1  1  0.250  0.692  0.580  1.0
  Tl  Tl2  1  0.750  0.808  0.080  1.0
  Tl  Tl3  1  0.250  0.428  0.917  1.0
  Tl  Tl4  1  0.750  0.572  0.083  1.0
  Tl  Tl5  1  0.250  0.928  0.583  1.0
  Tl  Tl6  1  0.750  0.072  0.417  1.0
  Tl  Tl7  1  0.250  0.185  0.265  1.0
  Tl  Tl8  1  0.750  0.815  0.735  1.0
  Tl  Tl9  1  0.250  0.685  0.235  1.0
  Tl  Tl10  1  0.750  0.315  0.765  1.0
  Tl  Tl11  1  0.250  0.183  0.569  1.0
  Tl  Tl12  1  0.750  0.817  0.431  1.0
  Tl  Tl13  1  0.250  0.683  0.931  1.0
  Tl  Tl14  1  0.750  0.317  0.069  1.0
  Tl  Tl15  1  0.750  0.308  0.420  1.0
  Bi  Bi16  1  0.750  0.570  0.757  1.0
  Bi  Bi17  1  0.250  0.430  0.243  1.0
  Bi  Bi18  1  0.250  0.930  0.257  1.0
  Bi  Bi19  1  0.750  0.070  0.743  1.0
  Bi  Bi20  1  0.250  0.442  0.589  1.0
  Bi  Bi21  1  0.750  0.558  0.411  1.0
  Bi  Bi22  1  0.250  0.942  0.911  1.0
  Bi  Bi23  1  0.750  0.058  0.089  1.0
  S  S24  1  0.250  0.433  0.418  1.0
  S  S25  1  0.750  0.567  0.582  1.0
  S  S26  1  0.250  0.933  0.082  1.0
  S  S27  1  0.750  0.067  0.918  1.0
  S  S28  1  0.750  0.548  0.907  1.0
  S  S29  1  0.250  0.952  0.407  1.0
  S  S30  1  0.750  0.048  0.593  1.0
  S  S31  1  0.250  0.181  0.734  1.0
  S  S32  1  0.750  0.819  0.266  1.0
  S  S33  1  0.250  0.681  0.766  1.0
  S  S34  1  0.750  0.319  0.234  1.0
  S  S35  1  0.250  0.455  0.742  1.0
  S  S36  1  0.750  0.545  0.258  1.0
  S  S37  1  0.250  0.955  0.758  1.0
  S  S38  1  0.750  0.045  0.242  1.0
  S  S39  1  0.750  0.335  0.598  1.0
  S  S40  1  0.250  0.665  0.402  1.0
  S  S41  1  0.250  0.452  0.093  1.0
  S  S42  1  0.250  0.165  0.098  1.0
  S  S43  1  0.750  0.835  0.902  1.0
[/CIF]
.