The material described by Cu2V2O7 crystallizes in the monoclinic C2/c space group. V(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing VO4 tetrahedra. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees 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 bent 150 degrees geometry to one V(1) and one Cu(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_V2Cu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.552
_cell_length_b   5.552
_cell_length_c   10.140
_cell_angle_alpha   77.029
_cell_angle_beta   77.029
_cell_angle_gamma   95.496
_symmetry_Int_Tables_number   1
_cell_volume   293.236
_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  0.498  0.002  0.705  1.0
  V  V1  1  0.002  0.498  0.205  1.0
  V  V2  1  0.998  0.502  0.795  1.0
  V  V3  1  0.502  0.998  0.295  1.0
  Cu  Cu4  1  0.697  0.839  0.995  1.0
  Cu  Cu5  1  0.161  0.303  0.505  1.0
  Cu  Cu6  1  0.839  0.697  0.495  1.0
  Cu  Cu7  1  0.303  0.161  0.005  1.0
  O  O8  1  0.758  0.936  0.602  1.0
  O  O9  1  0.544  0.051  0.866  1.0
  O  O10  1  0.399  0.252  0.615  1.0
  O  O11  1  0.256  0.744  0.750  1.0
  O  O12  1  0.936  0.758  0.102  1.0
  O  O13  1  0.051  0.544  0.366  1.0
  O  O14  1  0.748  0.601  0.885  1.0
  O  O15  1  0.252  0.399  0.115  1.0
  O  O16  1  0.949  0.456  0.634  1.0
  O  O17  1  0.064  0.242  0.898  1.0
  O  O18  1  0.744  0.256  0.250  1.0
  O  O19  1  0.601  0.748  0.385  1.0
  O  O20  1  0.456  0.949  0.134  1.0
  O  O21  1  0.242  0.064  0.398  1.0
[/CIF]
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The material described by Cu2V2O7 crystallizes in the monoclinic C2/c space group. V(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing VO4 tetrahedra. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees 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 bent 150 degrees geometry to one V(1) and one Cu(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_V2Cu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.552
_cell_length_b   5.552
_cell_length_c   10.140
_cell_angle_alpha   77.029
_cell_angle_beta   77.029
_cell_angle_gamma   95.496
_symmetry_Int_Tables_number   1
_cell_volume   293.236
_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  0.498  0.002  0.705  1.0
  V  V1  1  0.002  0.498  0.205  1.0
  V  V2  1  0.998  0.502  0.795  1.0
  V  V3  1  0.502  0.998  0.295  1.0
  Cu  Cu4  1  0.697  0.839  0.995  1.0
  Cu  Cu5  1  0.161  0.303  0.505  1.0
  Cu  Cu6  1  0.839  0.697  0.495  1.0
  Cu  Cu7  1  0.303  0.161  0.005  1.0
  O  O8  1  0.758  0.936  0.602  1.0
  O  O9  1  0.544  0.051  0.866  1.0
  O  O10  1  0.399  0.252  0.615  1.0
  O  O11  1  0.256  0.744  0.750  1.0
  O  O12  1  0.936  0.758  0.102  1.0
  O  O13  1  0.051  0.544  0.366  1.0
  O  O14  1  0.748  0.601  0.885  1.0
  O  O15  1  0.252  0.399  0.115  1.0
  O  O16  1  0.949  0.456  0.634  1.0
  O  O17  1  0.064  0.242  0.898  1.0
  O  O18  1  0.744  0.256  0.250  1.0
  O  O19  1  0.601  0.748  0.385  1.0
  O  O20  1  0.456  0.949  0.134  1.0
  O  O21  1  0.242  0.064  0.398  1.0
[/CIF]
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