The crystal structure described by NiV2O6 crystallizes in the monoclinic C2/c 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 two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-60°. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra and edges with two equivalent Ni(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one Ni(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_V2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.629
_cell_length_b   6.629
_cell_length_c   5.728
_cell_angle_alpha   74.509
_cell_angle_beta   105.492
_cell_angle_gamma   96.201
_symmetry_Int_Tables_number   1
_cell_volume   233.572
_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  0.203  0.611  0.757  1.0
  V  V1  1  0.389  0.797  0.257  1.0
  V  V2  1  0.611  0.203  0.743  1.0
  V  V3  1  0.797  0.389  0.243  1.0
  Ni  Ni4  1  0.082  0.082  0.750  1.0
  Ni  Ni5  1  0.918  0.918  0.250  1.0
  O  O6  1  0.030  0.807  0.638  1.0
  O  O7  1  0.084  0.376  0.772  1.0
  O  O8  1  0.193  0.970  0.138  1.0
  O  O9  1  0.375  0.650  0.559  1.0
  O  O10  1  0.376  0.084  0.728  1.0
  O  O11  1  0.350  0.625  0.059  1.0
  O  O12  1  0.650  0.375  0.941  1.0
  O  O13  1  0.624  0.916  0.272  1.0
  O  O14  1  0.625  0.350  0.441  1.0
  O  O15  1  0.807  0.030  0.862  1.0
  O  O16  1  0.916  0.624  0.228  1.0
  O  O17  1  0.970  0.193  0.362  1.0
[/CIF]
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The crystal structure described by NiV2O6 crystallizes in the monoclinic C2/c 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 two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-60°. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra and edges with two equivalent Ni(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one Ni(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_V2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.629
_cell_length_b   6.629
_cell_length_c   5.728
_cell_angle_alpha   74.509
_cell_angle_beta   105.492
_cell_angle_gamma   96.201
_symmetry_Int_Tables_number   1
_cell_volume   233.572
_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  0.203  0.611  0.757  1.0
  V  V1  1  0.389  0.797  0.257  1.0
  V  V2  1  0.611  0.203  0.743  1.0
  V  V3  1  0.797  0.389  0.243  1.0
  Ni  Ni4  1  0.082  0.082  0.750  1.0
  Ni  Ni5  1  0.918  0.918  0.250  1.0
  O  O6  1  0.030  0.807  0.638  1.0
  O  O7  1  0.084  0.376  0.772  1.0
  O  O8  1  0.193  0.970  0.138  1.0
  O  O9  1  0.375  0.650  0.559  1.0
  O  O10  1  0.376  0.084  0.728  1.0
  O  O11  1  0.350  0.625  0.059  1.0
  O  O12  1  0.650  0.375  0.941  1.0
  O  O13  1  0.624  0.916  0.272  1.0
  O  O14  1  0.625  0.350  0.441  1.0
  O  O15  1  0.807  0.030  0.862  1.0
  O  O16  1  0.916  0.624  0.228  1.0
  O  O17  1  0.970  0.193  0.362  1.0
[/CIF]
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