The crystal structure described by Ni3V2O8 crystallizes in the orthorhombic Cmce space group. V(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form VO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and corners with six equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-57°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra and edges with four equivalent Ni(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one V(1), one Ni(1), and two equivalent Ni(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Ni(2) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(1), one Ni(1), and one Ni(2) atom. is represented by the CIF card [CIF]
data_V2Ni3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.883
_cell_length_b   6.407
_cell_length_c   8.184
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   62.638
_symmetry_Int_Tables_number   1
_cell_volume   273.984
_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  0.125  0.751  0.618  1.0
  V  V1  1  0.875  0.249  0.382  1.0
  V  V2  1  0.375  0.249  0.118  1.0
  V  V3  1  0.625  0.751  0.882  1.0
  Ni  Ni4  1  0.500  0.000  0.500  1.0
  Ni  Ni5  1  1.000  1.000  1.000  1.0
  Ni  Ni6  1  0.120  0.261  0.750  1.0
  Ni  Ni7  1  0.380  0.739  0.250  1.0
  Ni  Ni8  1  0.880  0.739  0.250  1.0
  Ni  Ni9  1  0.620  0.261  0.750  1.0
  O  O10  1  0.500  1.000  0.746  1.0
  O  O11  1  0.500  0.000  0.254  1.0
  O  O12  1  0.000  1.000  0.754  1.0
  O  O13  1  1.000  0.000  0.246  1.0
  O  O14  1  0.753  0.495  0.768  1.0
  O  O15  1  0.247  0.505  0.232  1.0
  O  O16  1  0.747  0.505  0.268  1.0
  O  O17  1  0.253  0.495  0.732  1.0
  O  O18  1  0.356  0.763  0.497  1.0
  O  O19  1  0.119  0.237  0.503  1.0
  O  O20  1  0.144  0.237  0.997  1.0
  O  O21  1  0.381  0.763  0.003  1.0
  O  O22  1  0.644  0.237  0.503  1.0
  O  O23  1  0.881  0.763  0.497  1.0
  O  O24  1  0.856  0.763  0.003  1.0
  O  O25  1  0.619  0.237  0.997  1.0
[/CIF]
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The crystal structure described by Ni3V2O8 crystallizes in the orthorhombic Cmce space group. V(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form VO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and corners with six equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-57°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra and edges with four equivalent Ni(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one V(1), one Ni(1), and two equivalent Ni(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Ni(2) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(1), one Ni(1), and one Ni(2) atom. is represented by the CIF card [CIF]
data_V2Ni3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.883
_cell_length_b   6.407
_cell_length_c   8.184
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   62.638
_symmetry_Int_Tables_number   1
_cell_volume   273.984
_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  0.125  0.751  0.618  1.0
  V  V1  1  0.875  0.249  0.382  1.0
  V  V2  1  0.375  0.249  0.118  1.0
  V  V3  1  0.625  0.751  0.882  1.0
  Ni  Ni4  1  0.500  0.000  0.500  1.0
  Ni  Ni5  1  1.000  1.000  1.000  1.0
  Ni  Ni6  1  0.120  0.261  0.750  1.0
  Ni  Ni7  1  0.380  0.739  0.250  1.0
  Ni  Ni8  1  0.880  0.739  0.250  1.0
  Ni  Ni9  1  0.620  0.261  0.750  1.0
  O  O10  1  0.500  1.000  0.746  1.0
  O  O11  1  0.500  0.000  0.254  1.0
  O  O12  1  0.000  1.000  0.754  1.0
  O  O13  1  1.000  0.000  0.246  1.0
  O  O14  1  0.753  0.495  0.768  1.0
  O  O15  1  0.247  0.505  0.232  1.0
  O  O16  1  0.747  0.505  0.268  1.0
  O  O17  1  0.253  0.495  0.732  1.0
  O  O18  1  0.356  0.763  0.497  1.0
  O  O19  1  0.119  0.237  0.503  1.0
  O  O20  1  0.144  0.237  0.997  1.0
  O  O21  1  0.381  0.763  0.003  1.0
  O  O22  1  0.644  0.237  0.503  1.0
  O  O23  1  0.881  0.763  0.497  1.0
  O  O24  1  0.856  0.763  0.003  1.0
  O  O25  1  0.619  0.237  0.997  1.0
[/CIF]
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