The crystal structure described by NiV3O8 crystallizes in the monoclinic Cm space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(8) atoms to form distorted VO6 octahedra that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-23°. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(4), one O(5), one O(6), one O(7), and two equivalent O(1) atoms. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(7) atoms to form VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-27°. Ni(1) is bonded to one O(5), one O(6), one O(7), one O(8), and two equivalent O(2) atoms to form distorted NiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-35°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one V(3) and two equivalent V(2) atoms. In the second O site, O(2) is bonded to one V(1), one V(3), and two equivalent Ni(1) atoms to form OV2Ni2 tetrahedra that share corners with two equivalent O(2)V2Ni2 tetrahedra and edges with two equivalent O(7)V3Ni trigonal pyramids. In the third O site, O(3) is bonded in a linear geometry to one V(1) and one V(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a linear geometry to one V(2) and one Ni(1) atom. In the seventh O site, O(7) is bonded to one V(2), two equivalent V(3), and one Ni(1) atom to form distorted OV3Ni trigonal pyramids that share corners with two equivalent O(7)V3Ni trigonal pyramids and edges with two equivalent O(2)V2Ni2 tetrahedra. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to two equivalent V(1) and one Ni(1) atom. is represented by the CIF file [CIF]
data_V3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.357
_cell_length_b   6.357
_cell_length_c   6.463
_cell_angle_alpha   73.864
_cell_angle_beta   73.864
_cell_angle_gamma   34.517
_symmetry_Int_Tables_number   1
_cell_volume   141.583
_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  0.600  0.600  0.282  1.0
  V  V1  1  0.400  0.400  0.724  1.0
  V  V2  1  0.706  0.706  0.699  1.0
  Ni  Ni3  1  0.295  0.295  0.307  1.0
  O  O4  1  0.868  0.868  0.690  1.0
  O  O5  1  0.749  0.749  0.372  1.0
  O  O6  1  0.642  0.642  0.989  1.0
  O  O7  1  0.552  0.552  0.641  1.0
  O  O8  1  0.453  0.453  0.352  1.0
  O  O9  1  0.366  0.366  0.990  1.0
  O  O10  1  0.244  0.244  0.662  1.0
  O  O11  1  0.125  0.125  0.292  1.0
[/CIF]
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The crystal structure described by NiV3O8 crystallizes in the monoclinic Cm space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(8) atoms to form distorted VO6 octahedra that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-23°. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(4), one O(5), one O(6), one O(7), and two equivalent O(1) atoms. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(7) atoms to form VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-27°. Ni(1) is bonded to one O(5), one O(6), one O(7), one O(8), and two equivalent O(2) atoms to form distorted NiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-35°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one V(3) and two equivalent V(2) atoms. In the second O site, O(2) is bonded to one V(1), one V(3), and two equivalent Ni(1) atoms to form OV2Ni2 tetrahedra that share corners with two equivalent O(2)V2Ni2 tetrahedra and edges with two equivalent O(7)V3Ni trigonal pyramids. In the third O site, O(3) is bonded in a linear geometry to one V(1) and one V(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a linear geometry to one V(2) and one Ni(1) atom. In the seventh O site, O(7) is bonded to one V(2), two equivalent V(3), and one Ni(1) atom to form distorted OV3Ni trigonal pyramids that share corners with two equivalent O(7)V3Ni trigonal pyramids and edges with two equivalent O(2)V2Ni2 tetrahedra. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to two equivalent V(1) and one Ni(1) atom. is represented by the CIF file [CIF]
data_V3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.357
_cell_length_b   6.357
_cell_length_c   6.463
_cell_angle_alpha   73.864
_cell_angle_beta   73.864
_cell_angle_gamma   34.517
_symmetry_Int_Tables_number   1
_cell_volume   141.583
_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  0.600  0.600  0.282  1.0
  V  V1  1  0.400  0.400  0.724  1.0
  V  V2  1  0.706  0.706  0.699  1.0
  Ni  Ni3  1  0.295  0.295  0.307  1.0
  O  O4  1  0.868  0.868  0.690  1.0
  O  O5  1  0.749  0.749  0.372  1.0
  O  O6  1  0.642  0.642  0.989  1.0
  O  O7  1  0.552  0.552  0.641  1.0
  O  O8  1  0.453  0.453  0.352  1.0
  O  O9  1  0.366  0.366  0.990  1.0
  O  O10  1  0.244  0.244  0.662  1.0
  O  O11  1  0.125  0.125  0.292  1.0
[/CIF]
.