The material described by ZnCuV2O7 crystallizes in the monoclinic C2 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form VO4 tetrahedra that share  a cornercorner with one V(1)O4 tetrahedra, corners with two equivalent Zn(1)O5 trigonal bipyramids, and corners with three equivalent Cu(1)O5 trigonal bipyramids. In the second V site, V(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form VO4 tetrahedra that share  a cornercorner with one V(2)O4 tetrahedra, corners with two equivalent Cu(1)O5 trigonal bipyramids, and corners with three equivalent Zn(1)O5 trigonal bipyramids. Cu(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(7) atom to form CuO5 trigonal bipyramids that share corners with two equivalent V(2)O4 tetrahedra, corners with three equivalent V(1)O4 tetrahedra, and edges with two equivalent Zn(1)O5 trigonal bipyramids. Zn(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(8) atom to form ZnO5 trigonal bipyramids 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 trigonal bipyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one V(1), one Cu(1), and one Zn(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(2), one Cu(1), and one Zn(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(1), one Cu(1), and one Zn(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(2), one Cu(1), and one Zn(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(1) and one Cu(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(2) and one Zn(1) atom. is represented by the CIF file [CIF]
data_V2ZnCuO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.646
_cell_length_b   5.646
_cell_length_c   10.232
_cell_angle_alpha   76.227
_cell_angle_beta   76.227
_cell_angle_gamma   94.003
_symmetry_Int_Tables_number   1
_cell_volume   304.886
_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  0.031  0.540  1.0
  V  V1  1  0.969  0.502  0.460  1.0
  V  V2  1  0.503  0.968  0.958  1.0
  V  V3  1  0.032  0.497  0.042  1.0
  Zn  Zn4  1  0.098  0.246  0.770  1.0
  Zn  Zn5  1  0.754  0.902  0.230  1.0
  Cu  Cu6  1  0.885  0.739  0.734  1.0
  Cu  Cu7  1  0.261  0.115  0.266  1.0
  O  O8  1  0.211  0.026  0.645  1.0
  O  O9  1  0.974  0.789  0.355  1.0
  O  O10  1  0.800  0.971  0.851  1.0
  O  O11  1  0.029  0.200  0.149  1.0
  O  O12  1  0.476  0.968  0.380  1.0
  O  O13  1  0.032  0.524  0.620  1.0
  O  O14  1  0.515  0.039  0.114  1.0
  O  O15  1  0.961  0.485  0.886  1.0
  O  O16  1  0.668  0.332  0.500  1.0
  O  O17  1  0.332  0.668  0.000  1.0
  O  O18  1  0.650  0.828  0.627  1.0
  O  O19  1  0.172  0.350  0.373  1.0
  O  O20  1  0.355  0.176  0.873  1.0
  O  O21  1  0.824  0.645  0.127  1.0
[/CIF]
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The material described by ZnCuV2O7 crystallizes in the monoclinic C2 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form VO4 tetrahedra that share  a cornercorner with one V(1)O4 tetrahedra, corners with two equivalent Zn(1)O5 trigonal bipyramids, and corners with three equivalent Cu(1)O5 trigonal bipyramids. In the second V site, V(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form VO4 tetrahedra that share  a cornercorner with one V(2)O4 tetrahedra, corners with two equivalent Cu(1)O5 trigonal bipyramids, and corners with three equivalent Zn(1)O5 trigonal bipyramids. Cu(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(7) atom to form CuO5 trigonal bipyramids that share corners with two equivalent V(2)O4 tetrahedra, corners with three equivalent V(1)O4 tetrahedra, and edges with two equivalent Zn(1)O5 trigonal bipyramids. Zn(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(8) atom to form ZnO5 trigonal bipyramids 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 trigonal bipyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one V(1), one Cu(1), and one Zn(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(2), one Cu(1), and one Zn(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(1), one Cu(1), and one Zn(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(2), one Cu(1), and one Zn(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(1) and one Cu(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(2) and one Zn(1) atom. is represented by the CIF file [CIF]
data_V2ZnCuO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.646
_cell_length_b   5.646
_cell_length_c   10.232
_cell_angle_alpha   76.227
_cell_angle_beta   76.227
_cell_angle_gamma   94.003
_symmetry_Int_Tables_number   1
_cell_volume   304.886
_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  0.031  0.540  1.0
  V  V1  1  0.969  0.502  0.460  1.0
  V  V2  1  0.503  0.968  0.958  1.0
  V  V3  1  0.032  0.497  0.042  1.0
  Zn  Zn4  1  0.098  0.246  0.770  1.0
  Zn  Zn5  1  0.754  0.902  0.230  1.0
  Cu  Cu6  1  0.885  0.739  0.734  1.0
  Cu  Cu7  1  0.261  0.115  0.266  1.0
  O  O8  1  0.211  0.026  0.645  1.0
  O  O9  1  0.974  0.789  0.355  1.0
  O  O10  1  0.800  0.971  0.851  1.0
  O  O11  1  0.029  0.200  0.149  1.0
  O  O12  1  0.476  0.968  0.380  1.0
  O  O13  1  0.032  0.524  0.620  1.0
  O  O14  1  0.515  0.039  0.114  1.0
  O  O15  1  0.961  0.485  0.886  1.0
  O  O16  1  0.668  0.332  0.500  1.0
  O  O17  1  0.332  0.668  0.000  1.0
  O  O18  1  0.650  0.828  0.627  1.0
  O  O19  1  0.172  0.350  0.373  1.0
  O  O20  1  0.355  0.176  0.873  1.0
  O  O21  1  0.824  0.645  0.127  1.0
[/CIF]
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