The material structure described by VCuS4 crystallizes in the orthorhombic Imma space group. V(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form VS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra and edges with two 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. The corner-sharing octahedral tilt angles range from 55-56°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a bent 120 degrees geometry to one V(1) and one Cu(1) atom. In the second S site, S(2) is bonded in a distorted trigonal planar geometry to two equivalent V(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_VCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.826
_cell_length_b   6.826
_cell_length_c   6.826
_cell_angle_alpha   121.506
_cell_angle_beta   118.387
_cell_angle_gamma   90.114
_symmetry_Int_Tables_number   1
_cell_volume   224.852
_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  0.500  0.500  1.0
  V  V1  1  0.500  0.000  0.000  1.0
  Cu  Cu2  1  0.128  0.878  0.250  1.0
  Cu  Cu3  1  0.872  0.122  0.750  1.0
  S  S4  1  0.263  0.747  0.984  1.0
  S  S5  1  0.263  0.279  0.516  1.0
  S  S6  1  0.263  0.746  0.516  1.0
  S  S7  1  0.730  0.746  0.984  1.0
  S  S8  1  0.737  0.253  0.016  1.0
  S  S9  1  0.737  0.721  0.484  1.0
  S  S10  1  0.737  0.254  0.484  1.0
  S  S11  1  0.270  0.254  0.016  1.0
[/CIF]
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The material structure described by VCuS4 crystallizes in the orthorhombic Imma space group. V(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form VS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra and edges with two 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. The corner-sharing octahedral tilt angles range from 55-56°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a bent 120 degrees geometry to one V(1) and one Cu(1) atom. In the second S site, S(2) is bonded in a distorted trigonal planar geometry to two equivalent V(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_VCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.826
_cell_length_b   6.826
_cell_length_c   6.826
_cell_angle_alpha   121.506
_cell_angle_beta   118.387
_cell_angle_gamma   90.114
_symmetry_Int_Tables_number   1
_cell_volume   224.852
_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  0.500  0.500  1.0
  V  V1  1  0.500  0.000  0.000  1.0
  Cu  Cu2  1  0.128  0.878  0.250  1.0
  Cu  Cu3  1  0.872  0.122  0.750  1.0
  S  S4  1  0.263  0.747  0.984  1.0
  S  S5  1  0.263  0.279  0.516  1.0
  S  S6  1  0.263  0.746  0.516  1.0
  S  S7  1  0.730  0.746  0.984  1.0
  S  S8  1  0.737  0.253  0.016  1.0
  S  S9  1  0.737  0.721  0.484  1.0
  S  S10  1  0.737  0.254  0.484  1.0
  S  S11  1  0.270  0.254  0.016  1.0
[/CIF]
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