The crystal structure described by NiV2O6 crystallizes in the triclinic P1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Ni(1) is bonded in a distorted octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one Ni(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one Ni(1) atom. is represented by the CIF card [CIF]
data_V2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.987
_cell_length_b   5.101
_cell_length_c   5.297
_cell_angle_alpha   62.857
_cell_angle_beta   88.387
_cell_angle_gamma   60.811
_symmetry_Int_Tables_number   1
_cell_volume   101.356
_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
  Ni  Ni0  1  0.699  0.599  0.100  1.0
  O  O1  1  0.385  0.861  0.281  1.0
  O  O2  1  0.752  0.119  0.276  1.0
  O  O3  1  0.133  0.459  0.290  1.0
  O  O4  1  0.873  0.464  0.784  1.0
  O  O5  1  0.285  0.863  0.799  1.0
  O  O6  1  0.678  0.048  0.799  1.0
  V  V7  1  0.463  0.046  0.456  1.0
  V  V8  1  0.981  0.040  0.966  1.0
[/CIF]
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The crystal structure described by NiV2O6 crystallizes in the triclinic P1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Ni(1) is bonded in a distorted octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one Ni(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one Ni(1) atom. is represented by the CIF card [CIF]
data_V2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.987
_cell_length_b   5.101
_cell_length_c   5.297
_cell_angle_alpha   62.857
_cell_angle_beta   88.387
_cell_angle_gamma   60.811
_symmetry_Int_Tables_number   1
_cell_volume   101.356
_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
  Ni  Ni0  1  0.699  0.599  0.100  1.0
  O  O1  1  0.385  0.861  0.281  1.0
  O  O2  1  0.752  0.119  0.276  1.0
  O  O3  1  0.133  0.459  0.290  1.0
  O  O4  1  0.873  0.464  0.784  1.0
  O  O5  1  0.285  0.863  0.799  1.0
  O  O6  1  0.678  0.048  0.799  1.0
  V  V7  1  0.463  0.046  0.456  1.0
  V  V8  1  0.981  0.040  0.966  1.0
[/CIF]
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