The structure described by CuV2O6 crystallizes in the monoclinic C2/m space group. V(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), and three equivalent O(3) atoms. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form edge-sharing CuO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one V(1) and one Cu(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent V(1) atoms. is represented by the CIF file [CIF]
data_V2CuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.920
_cell_length_b   4.920
_cell_length_c   6.435
_cell_angle_alpha   70.786
_cell_angle_beta   70.786
_cell_angle_gamma   41.891
_symmetry_Int_Tables_number   1
_cell_volume   97.334
_cell_formula_units_Z   1
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  0.807  0.807  0.158  1.0
  V  V1  1  0.193  0.193  0.842  1.0
  Cu  Cu2  1  0.000  0.000  0.500  1.0
  O  O3  1  0.971  0.971  0.225  1.0
  O  O4  1  0.029  0.029  0.775  1.0
  O  O5  1  0.655  0.655  0.395  1.0
  O  O6  1  0.345  0.345  0.605  1.0
  O  O7  1  0.694  0.694  0.931  1.0
  O  O8  1  0.306  0.306  0.069  1.0
[/CIF]
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The structure described by CuV2O6 crystallizes in the monoclinic C2/m space group. V(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), and three equivalent O(3) atoms. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form edge-sharing CuO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one V(1) and one Cu(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent V(1) atoms. is represented by the CIF file [CIF]
data_V2CuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.920
_cell_length_b   4.920
_cell_length_c   6.435
_cell_angle_alpha   70.786
_cell_angle_beta   70.786
_cell_angle_gamma   41.891
_symmetry_Int_Tables_number   1
_cell_volume   97.334
_cell_formula_units_Z   1
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  0.807  0.807  0.158  1.0
  V  V1  1  0.193  0.193  0.842  1.0
  Cu  Cu2  1  0.000  0.000  0.500  1.0
  O  O3  1  0.971  0.971  0.225  1.0
  O  O4  1  0.029  0.029  0.775  1.0
  O  O5  1  0.655  0.655  0.395  1.0
  O  O6  1  0.345  0.345  0.605  1.0
  O  O7  1  0.694  0.694  0.931  1.0
  O  O8  1  0.306  0.306  0.069  1.0
[/CIF]
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