The material structure described by CuV2S4 is Spinel structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form VS6 octahedra that share corners with three equivalent Cu(1)S4 tetrahedra, corners with three equivalent Cu(2)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, and edges with four equivalent V(2)S6 octahedra. In the second V site, V(2) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form VS6 octahedra that share corners with three equivalent Cu(1)S4 tetrahedra, corners with three equivalent Cu(2)S4 tetrahedra, edges with two equivalent V(2)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and two equivalent S(4) atoms to form CuS4 tetrahedra that share corners with six equivalent V(1)S6 octahedra and corners with six equivalent V(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. In the second Cu site, Cu(2) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with six equivalent V(1)S6 octahedra and corners with six equivalent V(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 60-61°. 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 Cu(1) atom. In the second S site, S(2) is bonded to one V(1), two equivalent V(2), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing SV3Cu tetrahedra. In the third S site, S(3) is bonded to one V(2), two equivalent V(1), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing SV3Cu tetrahedra. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one V(2), two equivalent V(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_V2CuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.982
_cell_length_b   6.983
_cell_length_c   6.982
_cell_angle_alpha   89.942
_cell_angle_beta   120.050
_cell_angle_gamma   120.036
_symmetry_Int_Tables_number   1
_cell_volume   240.515
_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  0.732  0.491  0.759  1.0
  V  V1  1  0.268  0.027  0.759  1.0
  V  V2  1  0.269  0.492  0.761  1.0
  V  V3  1  0.731  0.492  0.223  1.0
  Cu  Cu4  1  1.000  0.126  0.126  1.0
  Cu  Cu5  1  0.500  0.877  0.377  1.0
  S  S6  1  0.745  0.742  0.997  1.0
  S  S7  1  0.255  0.252  0.997  1.0
  S  S8  1  0.769  0.280  0.511  1.0
  S  S9  1  0.230  0.741  0.511  1.0
  S  S10  1  0.232  0.741  0.973  1.0
  S  S11  1  0.768  0.741  0.510  1.0
  S  S12  1  0.744  0.254  0.999  1.0
  S  S13  1  0.256  0.254  0.510  1.0
[/CIF]
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The material structure described by CuV2S4 is Spinel structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form VS6 octahedra that share corners with three equivalent Cu(1)S4 tetrahedra, corners with three equivalent Cu(2)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, and edges with four equivalent V(2)S6 octahedra. In the second V site, V(2) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form VS6 octahedra that share corners with three equivalent Cu(1)S4 tetrahedra, corners with three equivalent Cu(2)S4 tetrahedra, edges with two equivalent V(2)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and two equivalent S(4) atoms to form CuS4 tetrahedra that share corners with six equivalent V(1)S6 octahedra and corners with six equivalent V(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. In the second Cu site, Cu(2) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with six equivalent V(1)S6 octahedra and corners with six equivalent V(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 60-61°. 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 Cu(1) atom. In the second S site, S(2) is bonded to one V(1), two equivalent V(2), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing SV3Cu tetrahedra. In the third S site, S(3) is bonded to one V(2), two equivalent V(1), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing SV3Cu tetrahedra. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one V(2), two equivalent V(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_V2CuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.982
_cell_length_b   6.983
_cell_length_c   6.982
_cell_angle_alpha   89.942
_cell_angle_beta   120.050
_cell_angle_gamma   120.036
_symmetry_Int_Tables_number   1
_cell_volume   240.515
_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  0.732  0.491  0.759  1.0
  V  V1  1  0.268  0.027  0.759  1.0
  V  V2  1  0.269  0.492  0.761  1.0
  V  V3  1  0.731  0.492  0.223  1.0
  Cu  Cu4  1  1.000  0.126  0.126  1.0
  Cu  Cu5  1  0.500  0.877  0.377  1.0
  S  S6  1  0.745  0.742  0.997  1.0
  S  S7  1  0.255  0.252  0.997  1.0
  S  S8  1  0.769  0.280  0.511  1.0
  S  S9  1  0.230  0.741  0.511  1.0
  S  S10  1  0.232  0.741  0.973  1.0
  S  S11  1  0.768  0.741  0.510  1.0
  S  S12  1  0.744  0.254  0.999  1.0
  S  S13  1  0.256  0.254  0.510  1.0
[/CIF]
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