The compound described by TlV5S8 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 face, corner, and edge-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. 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 48°. 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 47-53°. Tl(1) is bonded in a 4-coordinate geometry to four equivalent S(2) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one V(1), one V(3), and two equivalent V(2) atoms. 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 to two equivalent V(3) and three equivalent V(1) atoms to form distorted edge-sharing SV5 trigonal bipyramids. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to three equivalent V(3) atoms. is represented by the CIF file [CIF]
data_TlV5S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.155
_cell_length_b   9.155
_cell_length_c   8.568
_cell_angle_alpha   74.943
_cell_angle_beta   74.943
_cell_angle_gamma   21.783
_symmetry_Int_Tables_number   1
_cell_volume   256.955
_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  0.971  0.029  0.000  1.0
  V  V1  1  0.810  0.881  0.477  1.0
  V  V2  1  0.119  0.190  0.523  1.0
  V  V3  1  0.464  0.536  0.500  1.0
  V  V4  1  0.175  0.247  0.151  1.0
  V  V5  1  0.753  0.825  0.849  1.0
  S  S6  1  0.041  0.112  0.337  1.0
  S  S7  1  0.888  0.959  0.663  1.0
  S  S8  1  0.381  0.452  0.316  1.0
  S  S9  1  0.548  0.619  0.684  1.0
  S  S10  1  0.703  0.774  0.342  1.0
  S  S11  1  0.226  0.297  0.658  1.0
  S  S12  1  0.629  0.700  0.009  1.0
  S  S13  1  0.300  0.371  0.991  1.0
[/CIF]
.
The compound described by TlV5S8 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 face, corner, and edge-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. 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 48°. 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 47-53°. Tl(1) is bonded in a 4-coordinate geometry to four equivalent S(2) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one V(1), one V(3), and two equivalent V(2) atoms. 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 to two equivalent V(3) and three equivalent V(1) atoms to form distorted edge-sharing SV5 trigonal bipyramids. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to three equivalent V(3) atoms. is represented by the CIF file [CIF]
data_TlV5S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.155
_cell_length_b   9.155
_cell_length_c   8.568
_cell_angle_alpha   74.943
_cell_angle_beta   74.943
_cell_angle_gamma   21.783
_symmetry_Int_Tables_number   1
_cell_volume   256.955
_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  0.971  0.029  0.000  1.0
  V  V1  1  0.810  0.881  0.477  1.0
  V  V2  1  0.119  0.190  0.523  1.0
  V  V3  1  0.464  0.536  0.500  1.0
  V  V4  1  0.175  0.247  0.151  1.0
  V  V5  1  0.753  0.825  0.849  1.0
  S  S6  1  0.041  0.112  0.337  1.0
  S  S7  1  0.888  0.959  0.663  1.0
  S  S8  1  0.381  0.452  0.316  1.0
  S  S9  1  0.548  0.619  0.684  1.0
  S  S10  1  0.703  0.774  0.342  1.0
  S  S11  1  0.226  0.297  0.658  1.0
  S  S12  1  0.629  0.700  0.009  1.0
  S  S13  1  0.300  0.371  0.991  1.0
[/CIF]
.