The material structure described by TlV5S8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one S(1), two equivalent S(2), and three equivalent S(3) atoms to form a mixture of distorted face, corner, and edge-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the second V site, V(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form a mixture of corner and edge-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the third V site, V(3) is bonded to one S(1), two equivalent S(3), and three equivalent S(4) atoms to form a mixture of face, corner, and edge-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. Tl(1) is bonded in a 12-coordinate geometry to two equivalent Tl(1), two equivalent S(1), four equivalent S(2), and four equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one V(3), two equivalent V(2), and one Tl(1) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one V(2), two equivalent V(1), and two equivalent Tl(1) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent V(3) and three equivalent V(1) atoms. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to three equivalent V(3) and two equivalent Tl(1) atoms. is represented by the CIF file [CIF]
data_TlV5S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.937
_cell_length_b   8.937
_cell_length_c   8.552
_cell_angle_alpha   75.547
_cell_angle_beta   75.547
_cell_angle_gamma   21.031
_symmetry_Int_Tables_number   1
_cell_volume   237.097
_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  0.985  0.015  0.000  1.0
  V  V1  1  0.815  0.888  0.497  1.0
  V  V2  1  0.112  0.185  0.503  1.0
  V  V3  1  0.463  0.537  0.500  1.0
  V  V4  1  0.174  0.248  0.141  1.0
  V  V5  1  0.752  0.826  0.859  1.0
  S  S6  1  0.037  0.111  0.321  1.0
  S  S7  1  0.889  0.963  0.679  1.0
  S  S8  1  0.379  0.451  0.320  1.0
  S  S9  1  0.549  0.621  0.680  1.0
  S  S10  1  0.704  0.778  0.340  1.0
  S  S11  1  0.222  0.296  0.660  1.0
  S  S12  1  0.624  0.697  1.000  1.0
  S  S13  1  0.303  0.376  0.000  1.0
[/CIF]
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The material structure described by TlV5S8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one S(1), two equivalent S(2), and three equivalent S(3) atoms to form a mixture of distorted face, corner, and edge-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the second V site, V(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form a mixture of corner and edge-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the third V site, V(3) is bonded to one S(1), two equivalent S(3), and three equivalent S(4) atoms to form a mixture of face, corner, and edge-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. Tl(1) is bonded in a 12-coordinate geometry to two equivalent Tl(1), two equivalent S(1), four equivalent S(2), and four equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one V(3), two equivalent V(2), and one Tl(1) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one V(2), two equivalent V(1), and two equivalent Tl(1) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent V(3) and three equivalent V(1) atoms. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to three equivalent V(3) and two equivalent Tl(1) atoms. is represented by the CIF file [CIF]
data_TlV5S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.937
_cell_length_b   8.937
_cell_length_c   8.552
_cell_angle_alpha   75.547
_cell_angle_beta   75.547
_cell_angle_gamma   21.031
_symmetry_Int_Tables_number   1
_cell_volume   237.097
_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  0.985  0.015  0.000  1.0
  V  V1  1  0.815  0.888  0.497  1.0
  V  V2  1  0.112  0.185  0.503  1.0
  V  V3  1  0.463  0.537  0.500  1.0
  V  V4  1  0.174  0.248  0.141  1.0
  V  V5  1  0.752  0.826  0.859  1.0
  S  S6  1  0.037  0.111  0.321  1.0
  S  S7  1  0.889  0.963  0.679  1.0
  S  S8  1  0.379  0.451  0.320  1.0
  S  S9  1  0.549  0.621  0.680  1.0
  S  S10  1  0.704  0.778  0.340  1.0
  S  S11  1  0.222  0.296  0.660  1.0
  S  S12  1  0.624  0.697  1.000  1.0
  S  S13  1  0.303  0.376  0.000  1.0
[/CIF]
.