The crystal structure described by VCrCuS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. V(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. Cr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CrS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with six equivalent V(1)S6 octahedra and corners with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to two equivalent V(1), one Cr(1), and one Cu(1) atom. In the second S site, S(2) is bonded to one V(1), two equivalent Cr(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing SVCr2Cu trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_VCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.989
_cell_length_b   6.989
_cell_length_c   6.989
_cell_angle_alpha   121.284
_cell_angle_beta   119.139
_cell_angle_gamma   89.644
_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  0.000  0.000  0.500  1.0
  V  V1  1  0.000  0.500  0.000  1.0
  Cr  Cr2  1  0.500  0.000  0.500  1.0
  Cr  Cr3  1  0.000  0.000  0.000  1.0
  Cu  Cu4  1  0.623  0.373  0.250  1.0
  Cu  Cu5  1  0.377  0.627  0.750  1.0
  S  S6  1  0.230  0.242  0.988  1.0
  S  S7  1  0.755  0.242  0.512  1.0
  S  S8  1  0.759  0.244  0.984  1.0
  S  S9  1  0.759  0.775  0.516  1.0
  S  S10  1  0.770  0.758  0.012  1.0
  S  S11  1  0.245  0.758  0.488  1.0
  S  S12  1  0.241  0.756  0.016  1.0
  S  S13  1  0.241  0.225  0.484  1.0
[/CIF]
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The crystal structure described by VCrCuS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. V(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. Cr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CrS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with six equivalent V(1)S6 octahedra and corners with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to two equivalent V(1), one Cr(1), and one Cu(1) atom. In the second S site, S(2) is bonded to one V(1), two equivalent Cr(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing SVCr2Cu trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_VCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.989
_cell_length_b   6.989
_cell_length_c   6.989
_cell_angle_alpha   121.284
_cell_angle_beta   119.139
_cell_angle_gamma   89.644
_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  0.000  0.000  0.500  1.0
  V  V1  1  0.000  0.500  0.000  1.0
  Cr  Cr2  1  0.500  0.000  0.500  1.0
  Cr  Cr3  1  0.000  0.000  0.000  1.0
  Cu  Cu4  1  0.623  0.373  0.250  1.0
  Cu  Cu5  1  0.377  0.627  0.750  1.0
  S  S6  1  0.230  0.242  0.988  1.0
  S  S7  1  0.755  0.242  0.512  1.0
  S  S8  1  0.759  0.244  0.984  1.0
  S  S9  1  0.759  0.775  0.516  1.0
  S  S10  1  0.770  0.758  0.012  1.0
  S  S11  1  0.245  0.758  0.488  1.0
  S  S12  1  0.241  0.756  0.016  1.0
  S  S13  1  0.241  0.225  0.484  1.0
[/CIF]
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