The material described by CuV2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. V(1) is bonded to six equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra and edges with six equivalent V(1)S6 octahedra. Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with twelve equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles are 57°. S(1) is bonded in a rectangular see-saw-like geometry to three 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   6.981
_cell_length_b   6.981
_cell_length_c   6.981
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   240.557
_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  0.625  0.125  0.125  1.0
  V  V1  1  0.125  0.625  0.125  1.0
  V  V2  1  0.125  0.125  0.125  1.0
  V  V3  1  0.125  0.125  0.625  1.0
  Cu  Cu4  1  0.750  0.750  0.750  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  S  S6  1  0.881  0.881  0.357  1.0
  S  S7  1  0.369  0.369  0.369  1.0
  S  S8  1  0.881  0.881  0.881  1.0
  S  S9  1  0.893  0.369  0.369  1.0
  S  S10  1  0.369  0.893  0.369  1.0
  S  S11  1  0.357  0.881  0.881  1.0
  S  S12  1  0.881  0.357  0.881  1.0
  S  S13  1  0.369  0.369  0.893  1.0
[/CIF]
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The material described by CuV2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. V(1) is bonded to six equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra and edges with six equivalent V(1)S6 octahedra. Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with twelve equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles are 57°. S(1) is bonded in a rectangular see-saw-like geometry to three 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   6.981
_cell_length_b   6.981
_cell_length_c   6.981
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   240.557
_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  0.625  0.125  0.125  1.0
  V  V1  1  0.125  0.625  0.125  1.0
  V  V2  1  0.125  0.125  0.125  1.0
  V  V3  1  0.125  0.125  0.625  1.0
  Cu  Cu4  1  0.750  0.750  0.750  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  S  S6  1  0.881  0.881  0.357  1.0
  S  S7  1  0.369  0.369  0.369  1.0
  S  S8  1  0.881  0.881  0.881  1.0
  S  S9  1  0.893  0.369  0.369  1.0
  S  S10  1  0.369  0.893  0.369  1.0
  S  S11  1  0.357  0.881  0.881  1.0
  S  S12  1  0.881  0.357  0.881  1.0
  S  S13  1  0.369  0.369  0.893  1.0
[/CIF]
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