The crystal structure described by NiV2O6 crystallizes in the triclinic P-1 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), and one O(8) atom to form VO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra and  a cornercorner with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(6), one O(7), and two equivalent O(2) atoms. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(5), one O(9), and two equivalent O(3) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(4), one O(5), one O(7), one O(8), and two equivalent O(9) atoms to form NiO6 octahedra that share  a cornercorner with one V(1)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and  an edgeedge with one Ni(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms to form NiO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra and edges with two equivalent Ni(1)O6 octahedra. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one V(3) atom. 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 in a distorted trigonal planar geometry to one V(1) and two equivalent V(3) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one V(2), one V(3), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(3) and one Ni(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(2) and one Ni(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one V(2), one Ni(1), and one Ni(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one V(1), one Ni(1), and one Ni(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one V(3) and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_V2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.775
_cell_length_b   7.116
_cell_length_c   8.742
_cell_angle_alpha   102.077
_cell_angle_beta   90.112
_cell_angle_gamma   94.964
_symmetry_Int_Tables_number   1
_cell_volume   289.309
_cell_formula_units_Z   3
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  0.887  0.418  0.737  1.0
  V  V1  1  0.113  0.582  0.263  1.0
  V  V2  1  0.548  0.284  0.392  1.0
  V  V3  1  0.452  0.716  0.608  1.0
  V  V4  1  0.548  0.285  0.033  1.0
  V  V5  1  0.452  0.715  0.967  1.0
  Ni  Ni6  1  0.996  0.989  0.833  1.0
  Ni  Ni7  1  0.004  0.011  0.167  1.0
  Ni  Ni8  1  0.000  0.000  0.500  1.0
  O  O9  1  0.781  0.470  0.245  1.0
  O  O10  1  0.219  0.530  0.755  1.0
  O  O11  1  0.290  0.524  0.423  1.0
  O  O12  1  0.710  0.476  0.577  1.0
  O  O13  1  0.290  0.521  0.084  1.0
  O  O14  1  0.710  0.479  0.916  1.0
  O  O15  1  0.360  0.205  0.199  1.0
  O  O16  1  0.640  0.795  0.801  1.0
  O  O17  1  0.656  0.835  0.112  1.0
  O  O18  1  0.342  0.163  0.494  1.0
  O  O19  1  0.658  0.837  0.506  1.0
  O  O20  1  0.168  0.851  0.641  1.0
  O  O21  1  0.832  0.149  0.359  1.0
  O  O22  1  0.891  0.175  0.698  1.0
  O  O23  1  0.109  0.825  0.302  1.0
  O  O24  1  0.835  0.152  0.019  1.0
  O  O25  1  0.165  0.848  0.981  1.0
  O  O26  1  0.344  0.165  0.888  1.0
[/CIF]
.
The crystal structure described by NiV2O6 crystallizes in the triclinic P-1 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), and one O(8) atom to form VO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra and  a cornercorner with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(6), one O(7), and two equivalent O(2) atoms. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(5), one O(9), and two equivalent O(3) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(4), one O(5), one O(7), one O(8), and two equivalent O(9) atoms to form NiO6 octahedra that share  a cornercorner with one V(1)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and  an edgeedge with one Ni(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms to form NiO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra and edges with two equivalent Ni(1)O6 octahedra. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one V(3) atom. 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 in a distorted trigonal planar geometry to one V(1) and two equivalent V(3) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one V(2), one V(3), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(3) and one Ni(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(2) and one Ni(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one V(2), one Ni(1), and one Ni(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one V(1), one Ni(1), and one Ni(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one V(3) and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_V2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.775
_cell_length_b   7.116
_cell_length_c   8.742
_cell_angle_alpha   102.077
_cell_angle_beta   90.112
_cell_angle_gamma   94.964
_symmetry_Int_Tables_number   1
_cell_volume   289.309
_cell_formula_units_Z   3
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  0.887  0.418  0.737  1.0
  V  V1  1  0.113  0.582  0.263  1.0
  V  V2  1  0.548  0.284  0.392  1.0
  V  V3  1  0.452  0.716  0.608  1.0
  V  V4  1  0.548  0.285  0.033  1.0
  V  V5  1  0.452  0.715  0.967  1.0
  Ni  Ni6  1  0.996  0.989  0.833  1.0
  Ni  Ni7  1  0.004  0.011  0.167  1.0
  Ni  Ni8  1  0.000  0.000  0.500  1.0
  O  O9  1  0.781  0.470  0.245  1.0
  O  O10  1  0.219  0.530  0.755  1.0
  O  O11  1  0.290  0.524  0.423  1.0
  O  O12  1  0.710  0.476  0.577  1.0
  O  O13  1  0.290  0.521  0.084  1.0
  O  O14  1  0.710  0.479  0.916  1.0
  O  O15  1  0.360  0.205  0.199  1.0
  O  O16  1  0.640  0.795  0.801  1.0
  O  O17  1  0.656  0.835  0.112  1.0
  O  O18  1  0.342  0.163  0.494  1.0
  O  O19  1  0.658  0.837  0.506  1.0
  O  O20  1  0.168  0.851  0.641  1.0
  O  O21  1  0.832  0.149  0.359  1.0
  O  O22  1  0.891  0.175  0.698  1.0
  O  O23  1  0.109  0.825  0.302  1.0
  O  O24  1  0.835  0.152  0.019  1.0
  O  O25  1  0.165  0.848  0.981  1.0
  O  O26  1  0.344  0.165  0.888  1.0
[/CIF]
.