The compound described by NiV3O8 crystallizes in the triclinic P1 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(7), and one O(8) atom to form VO4 tetrahedra that share corners with two equivalent V(3)O4 tetrahedra and corners with two equivalent Ni(1)O4 tetrahedra. In the second V site, V(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share corners with two equivalent V(3)O4 tetrahedra and corners with two equivalent Ni(1)O4 tetrahedra. In the third V site, V(3) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing VO4 tetrahedra. Ni(1) is bonded to one O(1), one O(2), one O(6), and one O(8) atom to form NiO4 tetrahedra that share corners with two equivalent V(1)O4 tetrahedra and corners with two equivalent V(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one V(1) and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one V(2) and one Ni(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one V(2) and one Ni(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one V(1) and one V(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one 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   5.392
_cell_length_b   5.652
_cell_length_c   7.098
_cell_angle_alpha   88.899
_cell_angle_beta   89.258
_cell_angle_gamma   89.864
_symmetry_Int_Tables_number   1
_cell_volume   216.278
_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  0.008  0.924  0.878  1.0
  V  V1  1  0.500  0.577  0.372  1.0
  V  V2  1  0.997  0.428  0.629  1.0
  Ni  Ni3  1  0.498  0.086  0.124  1.0
  O  O4  1  0.316  0.947  0.919  1.0
  O  O5  1  0.436  0.866  0.334  1.0
  O  O6  1  0.925  0.623  0.819  1.0
  O  O7  1  0.823  0.535  0.429  1.0
  O  O8  1  0.324  0.463  0.571  1.0
  O  O9  1  0.438  0.418  0.177  1.0
  O  O10  1  0.940  0.118  0.680  1.0
  O  O11  1  0.845  0.016  0.068  1.0
[/CIF]
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The compound described by NiV3O8 crystallizes in the triclinic P1 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(7), and one O(8) atom to form VO4 tetrahedra that share corners with two equivalent V(3)O4 tetrahedra and corners with two equivalent Ni(1)O4 tetrahedra. In the second V site, V(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share corners with two equivalent V(3)O4 tetrahedra and corners with two equivalent Ni(1)O4 tetrahedra. In the third V site, V(3) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing VO4 tetrahedra. Ni(1) is bonded to one O(1), one O(2), one O(6), and one O(8) atom to form NiO4 tetrahedra that share corners with two equivalent V(1)O4 tetrahedra and corners with two equivalent V(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one V(1) and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one V(2) and one Ni(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one V(2) and one Ni(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one V(1) and one V(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one 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   5.392
_cell_length_b   5.652
_cell_length_c   7.098
_cell_angle_alpha   88.899
_cell_angle_beta   89.258
_cell_angle_gamma   89.864
_symmetry_Int_Tables_number   1
_cell_volume   216.278
_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  0.008  0.924  0.878  1.0
  V  V1  1  0.500  0.577  0.372  1.0
  V  V2  1  0.997  0.428  0.629  1.0
  Ni  Ni3  1  0.498  0.086  0.124  1.0
  O  O4  1  0.316  0.947  0.919  1.0
  O  O5  1  0.436  0.866  0.334  1.0
  O  O6  1  0.925  0.623  0.819  1.0
  O  O7  1  0.823  0.535  0.429  1.0
  O  O8  1  0.324  0.463  0.571  1.0
  O  O9  1  0.438  0.418  0.177  1.0
  O  O10  1  0.940  0.118  0.680  1.0
  O  O11  1  0.845  0.016  0.068  1.0
[/CIF]
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