The material structure described by ZnV2O6 is Brookite-derived structured and crystallizes in the monoclinic C2 space group. V(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), and three equivalent O(1) atoms. Zn(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing ZnO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Zn(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to one V(1) and one Zn(1) atom. is represented by the CIF card [CIF]
data_V2ZnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.028
_cell_length_b   5.028
_cell_length_c   6.660
_cell_angle_alpha   70.246
_cell_angle_beta   70.246
_cell_angle_gamma   41.704
_symmetry_Int_Tables_number   1
_cell_volume   104.414
_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  0.167  0.216  0.348  1.0
  V  V1  1  0.784  0.833  0.652  1.0
  Zn  Zn2  1  0.992  0.008  0.000  1.0
  O  O3  1  0.281  0.330  0.566  1.0
  O  O4  1  0.316  0.371  0.113  1.0
  O  O5  1  0.670  0.719  0.434  1.0
  O  O6  1  0.629  0.684  0.887  1.0
  O  O7  1  0.944  0.991  0.722  1.0
  O  O8  1  0.009  0.056  0.278  1.0
[/CIF]
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The material structure described by ZnV2O6 is Brookite-derived structured and crystallizes in the monoclinic C2 space group. V(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), and three equivalent O(1) atoms. Zn(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing ZnO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Zn(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to one V(1) and one Zn(1) atom. is represented by the CIF card [CIF]
data_V2ZnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.028
_cell_length_b   5.028
_cell_length_c   6.660
_cell_angle_alpha   70.246
_cell_angle_beta   70.246
_cell_angle_gamma   41.704
_symmetry_Int_Tables_number   1
_cell_volume   104.414
_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  0.167  0.216  0.348  1.0
  V  V1  1  0.784  0.833  0.652  1.0
  Zn  Zn2  1  0.992  0.008  0.000  1.0
  O  O3  1  0.281  0.330  0.566  1.0
  O  O4  1  0.316  0.371  0.113  1.0
  O  O5  1  0.670  0.719  0.434  1.0
  O  O6  1  0.629  0.684  0.887  1.0
  O  O7  1  0.944  0.991  0.722  1.0
  O  O8  1  0.009  0.056  0.278  1.0
[/CIF]
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