The material described by CuVO3 crystallizes in the cubic Im-3 space group. V(1) is bonded to six equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra and faces with two equivalent Cu(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 38°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to twelve equivalent O(1) atoms to form CuO12 cuboctahedra that share faces with eight equivalent V(1)O6 octahedra. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded in a 3-coordinate geometry to two equivalent V(1), one Cu(1), and one Cu(2) atom. is represented by the CIF card [CIF]
data_VCuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.348
_cell_length_b   6.348
_cell_length_c   6.348
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   196.880
_cell_formula_units_Z   4
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  0.500  0.000  0.000  1.0
  V  V2  1  0.000  0.500  0.000  1.0
  V  V3  1  0.500  0.500  0.500  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.000  0.500  1.0
  Cu  Cu6  1  0.000  0.500  0.500  1.0
  Cu  Cu7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.303  0.122  0.819  1.0
  O  O9  1  0.697  0.878  0.181  1.0
  O  O10  1  0.697  0.516  0.819  1.0
  O  O11  1  0.303  0.484  0.181  1.0
  O  O12  1  0.122  0.819  0.303  1.0
  O  O13  1  0.878  0.181  0.697  1.0
  O  O14  1  0.516  0.819  0.697  1.0
  O  O15  1  0.484  0.181  0.303  1.0
  O  O16  1  0.819  0.303  0.122  1.0
  O  O17  1  0.181  0.697  0.878  1.0
  O  O18  1  0.819  0.697  0.516  1.0
  O  O19  1  0.181  0.303  0.484  1.0
[/CIF]
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The material described by CuVO3 crystallizes in the cubic Im-3 space group. V(1) is bonded to six equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra and faces with two equivalent Cu(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 38°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to twelve equivalent O(1) atoms to form CuO12 cuboctahedra that share faces with eight equivalent V(1)O6 octahedra. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded in a 3-coordinate geometry to two equivalent V(1), one Cu(1), and one Cu(2) atom. is represented by the CIF card [CIF]
data_VCuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.348
_cell_length_b   6.348
_cell_length_c   6.348
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   196.880
_cell_formula_units_Z   4
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  0.500  0.000  0.000  1.0
  V  V2  1  0.000  0.500  0.000  1.0
  V  V3  1  0.500  0.500  0.500  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.000  0.500  1.0
  Cu  Cu6  1  0.000  0.500  0.500  1.0
  Cu  Cu7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.303  0.122  0.819  1.0
  O  O9  1  0.697  0.878  0.181  1.0
  O  O10  1  0.697  0.516  0.819  1.0
  O  O11  1  0.303  0.484  0.181  1.0
  O  O12  1  0.122  0.819  0.303  1.0
  O  O13  1  0.878  0.181  0.697  1.0
  O  O14  1  0.516  0.819  0.697  1.0
  O  O15  1  0.484  0.181  0.303  1.0
  O  O16  1  0.819  0.303  0.122  1.0
  O  O17  1  0.181  0.697  0.878  1.0
  O  O18  1  0.819  0.697  0.516  1.0
  O  O19  1  0.181  0.303  0.484  1.0
[/CIF]
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