The material structure described by V9CrTl2S16 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2/m space group. There are five inequivalent V sites. In the first V site, V(1) is bonded to one S(5), one S(7), two equivalent S(4), and two equivalent S(6) atoms to form a mixture of corner, face, 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 one S(6), one S(8), two equivalent S(3), and two equivalent S(5) atoms to form VS6 octahedra that share corners with two equivalent V(3)S6 octahedra, corners with two equivalent V(4)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent V(2)S6 octahedra, and  a faceface with one V(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the third V site, V(3) is bonded to one S(3), one S(7), two equivalent S(2), and two equivalent S(4) atoms to form a mixture of distorted corner, face, and edge-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the fourth V site, V(4) is bonded to one S(4), one S(8), two equivalent S(1), and two equivalent S(3) atoms to form distorted VS6 octahedra that share corners with two equivalent V(1)S6 octahedra, corners with two equivalent V(2)S6 octahedra, edges with two equivalent V(3)S6 octahedra, edges with two equivalent V(4)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and  a faceface with one V(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the fifth V site, V(5) is bonded to two equivalent S(2) and four equivalent S(7) atoms to form a mixture of corner and edge-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 47°. Cr(1) is bonded to two equivalent S(1) and four equivalent S(8) atoms to form CrS6 octahedra that share corners with four equivalent V(2)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent V(4)S6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 12-coordinate geometry to two equivalent Tl(1), two equivalent S(7), four equivalent S(2), and four equivalent S(6) atoms. In the second Tl site, Tl(2) is bonded in a 12-coordinate geometry to two equivalent Tl(2), two equivalent S(8), four equivalent S(1), and four equivalent S(5) atoms. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to two equivalent V(4), one Cr(1), and two equivalent Tl(2) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to one V(5), two equivalent V(3), and two equivalent Tl(1) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to one V(3), two equivalent V(2), and two equivalent V(4) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one V(4), two equivalent V(1), and two equivalent V(3) atoms. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one V(1), two equivalent V(2), and two equivalent Tl(2) atoms. In the sixth S site, S(6) is bonded in a 3-coordinate geometry to one V(2), two equivalent V(1), and two equivalent Tl(1) atoms. In the seventh S site, S(7) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one V(3), two equivalent V(5), and one Tl(1) atom. In the eighth S site, S(8) is bonded in a distorted rectangular see-saw-like geometry to one V(2), one V(4), two equivalent Cr(1), and one Tl(2) atom. is represented by the CIF card [CIF]
data_Tl2V9CrS16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.260
_cell_length_b   8.550
_cell_length_c   17.457
_cell_angle_alpha   104.623
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   470.859
_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  0.500  0.000  0.000  1.0
  Tl  Tl1  1  0.000  0.000  0.500  1.0
  V  V2  1  0.500  0.860  0.211  1.0
  V  V3  1  0.000  0.860  0.711  1.0
  V  V4  1  0.000  0.140  0.289  1.0
  V  V5  1  0.500  0.140  0.789  1.0
  V  V6  1  0.500  0.495  0.148  1.0
  V  V7  1  0.000  0.496  0.647  1.0
  V  V8  1  0.000  0.504  0.353  1.0
  V  V9  1  0.500  0.505  0.852  1.0
  V  V10  1  0.000  0.500  0.000  1.0
  Cr  Cr11  1  0.500  0.500  0.500  1.0
  S  S12  1  0.500  0.680  0.416  1.0
  S  S13  1  0.000  0.682  0.915  1.0
  S  S14  1  0.000  0.318  0.085  1.0
  S  S15  1  0.500  0.320  0.584  1.0
  S  S16  1  0.500  0.340  0.260  1.0
  S  S17  1  0.000  0.340  0.759  1.0
  S  S18  1  0.000  0.660  0.241  1.0
  S  S19  1  0.500  0.660  0.740  1.0
  S  S20  1  0.500  0.001  0.340  1.0
  S  S21  1  0.000  1.000  0.840  1.0
  S  S22  1  0.000  0.000  0.160  1.0
  S  S23  1  0.500  0.999  0.660  1.0
  S  S24  1  0.500  0.679  0.074  1.0
  S  S25  1  0.000  0.675  0.572  1.0
  S  S26  1  0.000  0.325  0.428  1.0
  S  S27  1  0.500  0.321  0.926  1.0
[/CIF]
.
The material structure described by V9CrTl2S16 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2/m space group. There are five inequivalent V sites. In the first V site, V(1) is bonded to one S(5), one S(7), two equivalent S(4), and two equivalent S(6) atoms to form a mixture of corner, face, 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 one S(6), one S(8), two equivalent S(3), and two equivalent S(5) atoms to form VS6 octahedra that share corners with two equivalent V(3)S6 octahedra, corners with two equivalent V(4)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent V(2)S6 octahedra, and  a faceface with one V(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the third V site, V(3) is bonded to one S(3), one S(7), two equivalent S(2), and two equivalent S(4) atoms to form a mixture of distorted corner, face, and edge-sharing VS6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the fourth V site, V(4) is bonded to one S(4), one S(8), two equivalent S(1), and two equivalent S(3) atoms to form distorted VS6 octahedra that share corners with two equivalent V(1)S6 octahedra, corners with two equivalent V(2)S6 octahedra, edges with two equivalent V(3)S6 octahedra, edges with two equivalent V(4)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and  a faceface with one V(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the fifth V site, V(5) is bonded to two equivalent S(2) and four equivalent S(7) atoms to form a mixture of corner and edge-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 47°. Cr(1) is bonded to two equivalent S(1) and four equivalent S(8) atoms to form CrS6 octahedra that share corners with four equivalent V(2)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent V(4)S6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 12-coordinate geometry to two equivalent Tl(1), two equivalent S(7), four equivalent S(2), and four equivalent S(6) atoms. In the second Tl site, Tl(2) is bonded in a 12-coordinate geometry to two equivalent Tl(2), two equivalent S(8), four equivalent S(1), and four equivalent S(5) atoms. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to two equivalent V(4), one Cr(1), and two equivalent Tl(2) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to one V(5), two equivalent V(3), and two equivalent Tl(1) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to one V(3), two equivalent V(2), and two equivalent V(4) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one V(4), two equivalent V(1), and two equivalent V(3) atoms. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one V(1), two equivalent V(2), and two equivalent Tl(2) atoms. In the sixth S site, S(6) is bonded in a 3-coordinate geometry to one V(2), two equivalent V(1), and two equivalent Tl(1) atoms. In the seventh S site, S(7) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one V(3), two equivalent V(5), and one Tl(1) atom. In the eighth S site, S(8) is bonded in a distorted rectangular see-saw-like geometry to one V(2), one V(4), two equivalent Cr(1), and one Tl(2) atom. is represented by the CIF card [CIF]
data_Tl2V9CrS16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.260
_cell_length_b   8.550
_cell_length_c   17.457
_cell_angle_alpha   104.623
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   470.859
_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  0.500  0.000  0.000  1.0
  Tl  Tl1  1  0.000  0.000  0.500  1.0
  V  V2  1  0.500  0.860  0.211  1.0
  V  V3  1  0.000  0.860  0.711  1.0
  V  V4  1  0.000  0.140  0.289  1.0
  V  V5  1  0.500  0.140  0.789  1.0
  V  V6  1  0.500  0.495  0.148  1.0
  V  V7  1  0.000  0.496  0.647  1.0
  V  V8  1  0.000  0.504  0.353  1.0
  V  V9  1  0.500  0.505  0.852  1.0
  V  V10  1  0.000  0.500  0.000  1.0
  Cr  Cr11  1  0.500  0.500  0.500  1.0
  S  S12  1  0.500  0.680  0.416  1.0
  S  S13  1  0.000  0.682  0.915  1.0
  S  S14  1  0.000  0.318  0.085  1.0
  S  S15  1  0.500  0.320  0.584  1.0
  S  S16  1  0.500  0.340  0.260  1.0
  S  S17  1  0.000  0.340  0.759  1.0
  S  S18  1  0.000  0.660  0.241  1.0
  S  S19  1  0.500  0.660  0.740  1.0
  S  S20  1  0.500  0.001  0.340  1.0
  S  S21  1  0.000  1.000  0.840  1.0
  S  S22  1  0.000  0.000  0.160  1.0
  S  S23  1  0.500  0.999  0.660  1.0
  S  S24  1  0.500  0.679  0.074  1.0
  S  S25  1  0.000  0.675  0.572  1.0
  S  S26  1  0.000  0.325  0.428  1.0
  S  S27  1  0.500  0.321  0.926  1.0
[/CIF]
.