The compound described by V2ZnS4 is Spinel structured and crystallizes in the monoclinic Cm space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form VS6 octahedra that share corners with three equivalent Zn(1)S4 tetrahedra, corners with three equivalent Zn(2)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent V(2)S6 octahedra, and edges with two equivalent V(3)S6 octahedra. In the second V site, V(2) is bonded to one S(3), one S(5), two equivalent S(1), and two equivalent S(4) atoms to form VS6 octahedra that share corners with three equivalent Zn(1)S4 tetrahedra, corners with three equivalent Zn(2)S4 tetrahedra, edges with two equivalent V(3)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. In the third V site, V(3) is bonded to one S(2), one S(6), two equivalent S(1), and two equivalent S(4) atoms to form VS6 octahedra that share corners with three equivalent Zn(1)S4 tetrahedra, corners with three equivalent Zn(2)S4 tetrahedra, edges with two equivalent V(2)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one S(5), one S(6), and two equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with three equivalent V(2)S6 octahedra, corners with three equivalent V(3)S6 octahedra, and corners with six equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. In the second Zn site, Zn(2) is bonded to one S(2), one S(3), and two equivalent S(4) atoms to form ZnS4 tetrahedra that share corners with three equivalent V(2)S6 octahedra, corners with three equivalent V(3)S6 octahedra, and corners with six equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. There are six inequivalent S sites. In the first S site, S(1) is bonded to one V(1), one V(2), one V(3), and one Zn(1) atom to form a mixture of distorted corner and edge-sharing SV3Zn trigonal pyramids. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one V(3), two equivalent V(1), and one Zn(2) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one V(2), two equivalent V(1), and one Zn(2) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one V(1), one V(2), one V(3), and one Zn(2) atom. In the fifth S site, S(5) is bonded to one V(2), two equivalent V(1), and one Zn(1) atom to form a mixture of distorted corner and edge-sharing SV3Zn trigonal pyramids. In the sixth S site, S(6) is bonded to one V(3), two equivalent V(1), and one Zn(1) atom to form a mixture of distorted corner and edge-sharing SV3Zn trigonal pyramids. is represented by the CIF file [CIF]
data_V2ZnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.134
_cell_length_b   7.142
_cell_length_c   7.118
_cell_angle_alpha   59.867
_cell_angle_beta   59.993
_cell_angle_gamma   60.121
_symmetry_Int_Tables_number   1
_cell_volume   256.407
_cell_formula_units_Z   2
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
  V  V0  1  0.500  0.499  0.494  1.0
  V  V1  1  0.494  0.496  0.016  1.0
  V  V2  1  0.006  0.499  0.495  1.0
  V  V3  1  0.500  0.005  0.496  1.0
  Zn  Zn4  1  0.877  0.876  0.871  1.0
  Zn  Zn5  1  0.125  0.130  0.120  1.0
  S  S6  1  0.739  0.736  0.743  1.0
  S  S7  1  0.260  0.258  0.722  1.0
  S  S8  1  0.255  0.731  0.259  1.0
  S  S9  1  0.726  0.256  0.261  1.0
  S  S10  1  0.738  0.281  0.743  1.0
  S  S11  1  0.282  0.736  0.743  1.0
  S  S12  1  0.257  0.256  0.261  1.0
  S  S13  1  0.741  0.740  0.277  1.0
[/CIF]
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The compound described by V2ZnS4 is Spinel structured and crystallizes in the monoclinic Cm space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form VS6 octahedra that share corners with three equivalent Zn(1)S4 tetrahedra, corners with three equivalent Zn(2)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, edges with two equivalent V(2)S6 octahedra, and edges with two equivalent V(3)S6 octahedra. In the second V site, V(2) is bonded to one S(3), one S(5), two equivalent S(1), and two equivalent S(4) atoms to form VS6 octahedra that share corners with three equivalent Zn(1)S4 tetrahedra, corners with three equivalent Zn(2)S4 tetrahedra, edges with two equivalent V(3)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. In the third V site, V(3) is bonded to one S(2), one S(6), two equivalent S(1), and two equivalent S(4) atoms to form VS6 octahedra that share corners with three equivalent Zn(1)S4 tetrahedra, corners with three equivalent Zn(2)S4 tetrahedra, edges with two equivalent V(2)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one S(5), one S(6), and two equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with three equivalent V(2)S6 octahedra, corners with three equivalent V(3)S6 octahedra, and corners with six equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. In the second Zn site, Zn(2) is bonded to one S(2), one S(3), and two equivalent S(4) atoms to form ZnS4 tetrahedra that share corners with three equivalent V(2)S6 octahedra, corners with three equivalent V(3)S6 octahedra, and corners with six equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. There are six inequivalent S sites. In the first S site, S(1) is bonded to one V(1), one V(2), one V(3), and one Zn(1) atom to form a mixture of distorted corner and edge-sharing SV3Zn trigonal pyramids. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one V(3), two equivalent V(1), and one Zn(2) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one V(2), two equivalent V(1), and one Zn(2) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one V(1), one V(2), one V(3), and one Zn(2) atom. In the fifth S site, S(5) is bonded to one V(2), two equivalent V(1), and one Zn(1) atom to form a mixture of distorted corner and edge-sharing SV3Zn trigonal pyramids. In the sixth S site, S(6) is bonded to one V(3), two equivalent V(1), and one Zn(1) atom to form a mixture of distorted corner and edge-sharing SV3Zn trigonal pyramids. is represented by the CIF file [CIF]
data_V2ZnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.134
_cell_length_b   7.142
_cell_length_c   7.118
_cell_angle_alpha   59.867
_cell_angle_beta   59.993
_cell_angle_gamma   60.121
_symmetry_Int_Tables_number   1
_cell_volume   256.407
_cell_formula_units_Z   2
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
  V  V0  1  0.500  0.499  0.494  1.0
  V  V1  1  0.494  0.496  0.016  1.0
  V  V2  1  0.006  0.499  0.495  1.0
  V  V3  1  0.500  0.005  0.496  1.0
  Zn  Zn4  1  0.877  0.876  0.871  1.0
  Zn  Zn5  1  0.125  0.130  0.120  1.0
  S  S6  1  0.739  0.736  0.743  1.0
  S  S7  1  0.260  0.258  0.722  1.0
  S  S8  1  0.255  0.731  0.259  1.0
  S  S9  1  0.726  0.256  0.261  1.0
  S  S10  1  0.738  0.281  0.743  1.0
  S  S11  1  0.282  0.736  0.743  1.0
  S  S12  1  0.257  0.256  0.261  1.0
  S  S13  1  0.741  0.740  0.277  1.0
[/CIF]
.