The material described by V3(CrS4)2Tl crystallizes in the monoclinic C2/m space group. The structure consists of two 7440-28-0 atoms inside a V3(CrS4)2 framework. In the V3(CrS4)2 framework, there are two inequivalent V sites. In the first V site, V(1) is bonded to one S(1), two equivalent S(4), and three equivalent S(3) atoms to form distorted VS6 octahedra that share corners with four equivalent Cr(1)S6 octahedra, edges with two equivalent V(2)S6 octahedra, edges with four equivalent V(1)S6 octahedra, and  a faceface with one Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the second V site, V(2) is bonded to two equivalent S(4) and four equivalent S(1) atoms to form VS6 octahedra that share corners with four equivalent Cr(1)S6 octahedra, edges with two equivalent V(2)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles are 49°. Cr(1) is bonded to one S(1), two equivalent S(3), and three equivalent S(2) atoms to form CrS6 octahedra that share corners with two equivalent V(2)S6 octahedra, corners with four equivalent V(1)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and  a faceface with one V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. 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), two equivalent V(2), and one Cr(1) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Cr(1) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to three equivalent V(1) and two equivalent Cr(1) atoms. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_TlV3(CrS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.817
_cell_length_b   8.817
_cell_length_c   8.784
_cell_angle_alpha   77.310
_cell_angle_beta   77.310
_cell_angle_gamma   21.925
_symmetry_Int_Tables_number   1
_cell_volume   248.552
_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  0.000  0.000  0.000  1.0
  V  V1  1  0.854  0.854  0.487  1.0
  V  V2  1  0.146  0.146  0.513  1.0
  V  V3  1  0.500  0.500  0.500  1.0
  Cr  Cr4  1  0.795  0.795  0.831  1.0
  Cr  Cr5  1  0.205  0.205  0.169  1.0
  S  S6  1  0.928  0.928  0.670  1.0
  S  S7  1  0.670  0.670  0.008  1.0
  S  S8  1  0.738  0.738  0.351  1.0
  S  S9  1  0.586  0.586  0.682  1.0
  S  S10  1  0.414  0.414  0.318  1.0
  S  S11  1  0.072  0.072  0.330  1.0
  S  S12  1  0.262  0.262  0.649  1.0
  S  S13  1  0.330  0.330  0.992  1.0
[/CIF]
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The material described by V3(CrS4)2Tl crystallizes in the monoclinic C2/m space group. The structure consists of two 7440-28-0 atoms inside a V3(CrS4)2 framework. In the V3(CrS4)2 framework, there are two inequivalent V sites. In the first V site, V(1) is bonded to one S(1), two equivalent S(4), and three equivalent S(3) atoms to form distorted VS6 octahedra that share corners with four equivalent Cr(1)S6 octahedra, edges with two equivalent V(2)S6 octahedra, edges with four equivalent V(1)S6 octahedra, and  a faceface with one Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the second V site, V(2) is bonded to two equivalent S(4) and four equivalent S(1) atoms to form VS6 octahedra that share corners with four equivalent Cr(1)S6 octahedra, edges with two equivalent V(2)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles are 49°. Cr(1) is bonded to one S(1), two equivalent S(3), and three equivalent S(2) atoms to form CrS6 octahedra that share corners with two equivalent V(2)S6 octahedra, corners with four equivalent V(1)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and  a faceface with one V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. 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), two equivalent V(2), and one Cr(1) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to three equivalent Cr(1) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to three equivalent V(1) and two equivalent Cr(1) atoms. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_TlV3(CrS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.817
_cell_length_b   8.817
_cell_length_c   8.784
_cell_angle_alpha   77.310
_cell_angle_beta   77.310
_cell_angle_gamma   21.925
_symmetry_Int_Tables_number   1
_cell_volume   248.552
_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  0.000  0.000  0.000  1.0
  V  V1  1  0.854  0.854  0.487  1.0
  V  V2  1  0.146  0.146  0.513  1.0
  V  V3  1  0.500  0.500  0.500  1.0
  Cr  Cr4  1  0.795  0.795  0.831  1.0
  Cr  Cr5  1  0.205  0.205  0.169  1.0
  S  S6  1  0.928  0.928  0.670  1.0
  S  S7  1  0.670  0.670  0.008  1.0
  S  S8  1  0.738  0.738  0.351  1.0
  S  S9  1  0.586  0.586  0.682  1.0
  S  S10  1  0.414  0.414  0.318  1.0
  S  S11  1  0.072  0.072  0.330  1.0
  S  S12  1  0.262  0.262  0.649  1.0
  S  S13  1  0.330  0.330  0.992  1.0
[/CIF]
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