The material described by V3NiO6 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form VO6 octahedra that share corners with three equivalent V(2)O6 octahedra, corners with six equivalent Ni(1)O6 octahedra, edges with three equivalent V(3)O6 octahedra, and  a faceface with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the second V site, V(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form VO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with six equivalent V(3)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. In the third V site, V(3) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form VO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with six equivalent V(2)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-61°. Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with three equivalent V(3)O6 octahedra, corners with six equivalent V(1)O6 octahedra, edges with three equivalent V(2)O6 octahedra, and  a faceface with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-61°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one V(1), one V(2), one V(3), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OV3Ni trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one V(1), one V(2), one V(3), and one Ni(1) atom. is represented by the CIF file [CIF]
data_V3NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.504
_cell_length_b   5.504
_cell_length_c   5.504
_cell_angle_alpha   54.856
_cell_angle_beta   54.856
_cell_angle_gamma   54.856
_symmetry_Int_Tables_number   1
_cell_volume   103.781
_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  0.649  0.649  0.649  1.0
  V  V1  1  0.850  0.850  0.850  1.0
  V  V2  1  0.349  0.349  0.349  1.0
  Ni  Ni3  1  0.148  0.148  0.148  1.0
  O  O4  1  0.939  0.566  0.252  1.0
  O  O5  1  0.252  0.939  0.566  1.0
  O  O6  1  0.566  0.252  0.939  1.0
  O  O7  1  0.739  0.053  0.455  1.0
  O  O8  1  0.455  0.739  0.053  1.0
  O  O9  1  0.053  0.455  0.739  1.0
[/CIF]
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The material described by V3NiO6 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form VO6 octahedra that share corners with three equivalent V(2)O6 octahedra, corners with six equivalent Ni(1)O6 octahedra, edges with three equivalent V(3)O6 octahedra, and  a faceface with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the second V site, V(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form VO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with six equivalent V(3)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. In the third V site, V(3) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form VO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with six equivalent V(2)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-61°. Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with three equivalent V(3)O6 octahedra, corners with six equivalent V(1)O6 octahedra, edges with three equivalent V(2)O6 octahedra, and  a faceface with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-61°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one V(1), one V(2), one V(3), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OV3Ni trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one V(1), one V(2), one V(3), and one Ni(1) atom. is represented by the CIF file [CIF]
data_V3NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.504
_cell_length_b   5.504
_cell_length_c   5.504
_cell_angle_alpha   54.856
_cell_angle_beta   54.856
_cell_angle_gamma   54.856
_symmetry_Int_Tables_number   1
_cell_volume   103.781
_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  0.649  0.649  0.649  1.0
  V  V1  1  0.850  0.850  0.850  1.0
  V  V2  1  0.349  0.349  0.349  1.0
  Ni  Ni3  1  0.148  0.148  0.148  1.0
  O  O4  1  0.939  0.566  0.252  1.0
  O  O5  1  0.252  0.939  0.566  1.0
  O  O6  1  0.566  0.252  0.939  1.0
  O  O7  1  0.739  0.053  0.455  1.0
  O  O8  1  0.455  0.739  0.053  1.0
  O  O9  1  0.053  0.455  0.739  1.0
[/CIF]
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