The material structure described by Cu2V2O7 crystallizes in the triclinic P-1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form VO4 tetrahedra that share corners with four equivalent Cu(2)O6 octahedra, corners with two equivalent Cu(1)O5 square pyramids, and  a cornercorner with one V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-70°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form VO4 tetrahedra that share corners with three equivalent Cu(2)O6 octahedra, corners with three equivalent Cu(1)O5 square pyramids, and  a cornercorner with one V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-67°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), two equivalent O(3), and two equivalent O(6) atoms to form distorted CuO5 square pyramids that share corners with two equivalent V(1)O4 tetrahedra, corners with three equivalent V(2)O4 tetrahedra, and edges with two equivalent Cu(1)O5 square pyramids. In the second Cu site, Cu(2) is bonded to one O(5), one O(7), two equivalent O(1), and two equivalent O(4) atoms to form distorted CuO6 octahedra that share corners with three equivalent V(2)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, and edges with two equivalent Cu(2)O6 octahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one V(2) and two equivalent Cu(2) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one Cu(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(2) and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Cu(2) atoms. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one V(1) and one Cu(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Cu(1) atoms. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one Cu(2) atom. is represented by the CIF card [CIF]
data_V2Cu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.141
_cell_length_b   5.913
_cell_length_c   9.514
_cell_angle_alpha   99.754
_cell_angle_beta   97.575
_cell_angle_gamma   96.965
_symmetry_Int_Tables_number   1
_cell_volume   279.457
_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  0.713  0.268  0.303  1.0
  V  V1  1  0.287  0.732  0.697  1.0
  V  V2  1  0.837  0.328  0.782  1.0
  V  V3  1  0.163  0.672  0.218  1.0
  Cu  Cu4  1  0.720  0.852  0.994  1.0
  Cu  Cu5  1  0.280  0.148  0.006  1.0
  Cu  Cu6  1  0.732  0.846  0.485  1.0
  Cu  Cu7  1  0.268  0.154  0.515  1.0
  O  O8  1  0.416  0.825  0.350  1.0
  O  O9  1  0.736  0.547  0.892  1.0
  O  O10  1  0.954  0.128  0.881  1.0
  O  O11  1  0.087  0.896  0.602  1.0
  O  O12  1  0.445  0.313  0.383  1.0
  O  O13  1  0.913  0.104  0.398  1.0
  O  O14  1  0.614  0.123  0.121  1.0
  O  O15  1  0.046  0.872  0.119  1.0
  O  O16  1  0.584  0.175  0.650  1.0
  O  O17  1  0.104  0.446  0.689  1.0
  O  O18  1  0.555  0.687  0.617  1.0
  O  O19  1  0.896  0.554  0.311  1.0
  O  O20  1  0.264  0.453  0.108  1.0
  O  O21  1  0.386  0.877  0.879  1.0
[/CIF]
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The material structure described by Cu2V2O7 crystallizes in the triclinic P-1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form VO4 tetrahedra that share corners with four equivalent Cu(2)O6 octahedra, corners with two equivalent Cu(1)O5 square pyramids, and  a cornercorner with one V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-70°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form VO4 tetrahedra that share corners with three equivalent Cu(2)O6 octahedra, corners with three equivalent Cu(1)O5 square pyramids, and  a cornercorner with one V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-67°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), two equivalent O(3), and two equivalent O(6) atoms to form distorted CuO5 square pyramids that share corners with two equivalent V(1)O4 tetrahedra, corners with three equivalent V(2)O4 tetrahedra, and edges with two equivalent Cu(1)O5 square pyramids. In the second Cu site, Cu(2) is bonded to one O(5), one O(7), two equivalent O(1), and two equivalent O(4) atoms to form distorted CuO6 octahedra that share corners with three equivalent V(2)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, and edges with two equivalent Cu(2)O6 octahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one V(2) and two equivalent Cu(2) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one Cu(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(2) and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Cu(2) atoms. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one V(1) and one Cu(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Cu(1) atoms. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one Cu(2) atom. is represented by the CIF card [CIF]
data_V2Cu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.141
_cell_length_b   5.913
_cell_length_c   9.514
_cell_angle_alpha   99.754
_cell_angle_beta   97.575
_cell_angle_gamma   96.965
_symmetry_Int_Tables_number   1
_cell_volume   279.457
_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  0.713  0.268  0.303  1.0
  V  V1  1  0.287  0.732  0.697  1.0
  V  V2  1  0.837  0.328  0.782  1.0
  V  V3  1  0.163  0.672  0.218  1.0
  Cu  Cu4  1  0.720  0.852  0.994  1.0
  Cu  Cu5  1  0.280  0.148  0.006  1.0
  Cu  Cu6  1  0.732  0.846  0.485  1.0
  Cu  Cu7  1  0.268  0.154  0.515  1.0
  O  O8  1  0.416  0.825  0.350  1.0
  O  O9  1  0.736  0.547  0.892  1.0
  O  O10  1  0.954  0.128  0.881  1.0
  O  O11  1  0.087  0.896  0.602  1.0
  O  O12  1  0.445  0.313  0.383  1.0
  O  O13  1  0.913  0.104  0.398  1.0
  O  O14  1  0.614  0.123  0.121  1.0
  O  O15  1  0.046  0.872  0.119  1.0
  O  O16  1  0.584  0.175  0.650  1.0
  O  O17  1  0.104  0.446  0.689  1.0
  O  O18  1  0.555  0.687  0.617  1.0
  O  O19  1  0.896  0.554  0.311  1.0
  O  O20  1  0.264  0.453  0.108  1.0
  O  O21  1  0.386  0.877  0.879  1.0
[/CIF]
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