The material described by ZnV2O4 crystallizes in the monoclinic C2/m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the second V site, V(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(4) atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. Zn(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(2) and two 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 V(2) atoms. In the third O site, O(3) is bonded to three equivalent V(1) and two equivalent Zn(1) atoms to form a mixture of distorted edge and corner-sharing OV3Zn2 trigonal bipyramids. In the fourth O site, O(4) is bonded to three equivalent V(2) and two equivalent Zn(1) atoms to form a mixture of distorted edge and corner-sharing OV3Zn2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_V2ZnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.194
_cell_length_b   7.194
_cell_length_c   9.447
_cell_angle_alpha   51.226
_cell_angle_beta   51.226
_cell_angle_gamma   22.794
_symmetry_Int_Tables_number   1
_cell_volume   145.729
_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  0.361  0.361  0.964  1.0
  V  V1  1  0.848  0.848  0.313  1.0
  V  V2  1  0.152  0.152  0.687  1.0
  V  V3  1  0.639  0.639  0.036  1.0
  Zn  Zn4  1  0.611  0.611  0.383  1.0
  Zn  Zn5  1  0.389  0.389  0.617  1.0
  O  O6  1  0.139  0.139  0.900  1.0
  O  O7  1  0.535  0.535  0.771  1.0
  O  O8  1  0.465  0.465  0.229  1.0
  O  O9  1  0.861  0.861  0.100  1.0
  O  O10  1  0.830  0.830  0.846  1.0
  O  O11  1  0.212  0.212  0.426  1.0
  O  O12  1  0.170  0.170  0.154  1.0
  O  O13  1  0.788  0.788  0.574  1.0
[/CIF]
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The material described by ZnV2O4 crystallizes in the monoclinic C2/m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the second V site, V(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(4) atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. Zn(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(2) and two 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 V(2) atoms. In the third O site, O(3) is bonded to three equivalent V(1) and two equivalent Zn(1) atoms to form a mixture of distorted edge and corner-sharing OV3Zn2 trigonal bipyramids. In the fourth O site, O(4) is bonded to three equivalent V(2) and two equivalent Zn(1) atoms to form a mixture of distorted edge and corner-sharing OV3Zn2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_V2ZnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.194
_cell_length_b   7.194
_cell_length_c   9.447
_cell_angle_alpha   51.226
_cell_angle_beta   51.226
_cell_angle_gamma   22.794
_symmetry_Int_Tables_number   1
_cell_volume   145.729
_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  0.361  0.361  0.964  1.0
  V  V1  1  0.848  0.848  0.313  1.0
  V  V2  1  0.152  0.152  0.687  1.0
  V  V3  1  0.639  0.639  0.036  1.0
  Zn  Zn4  1  0.611  0.611  0.383  1.0
  Zn  Zn5  1  0.389  0.389  0.617  1.0
  O  O6  1  0.139  0.139  0.900  1.0
  O  O7  1  0.535  0.535  0.771  1.0
  O  O8  1  0.465  0.465  0.229  1.0
  O  O9  1  0.861  0.861  0.100  1.0
  O  O10  1  0.830  0.830  0.846  1.0
  O  O11  1  0.212  0.212  0.426  1.0
  O  O12  1  0.170  0.170  0.154  1.0
  O  O13  1  0.788  0.788  0.574  1.0
[/CIF]
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