The material described by NbVO4 is trigonal omega-derived structured and crystallizes in the tetragonal I-4m2 space group. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 21°. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted VO6 octahedra that share corners with four equivalent V(1)O6 octahedra and edges with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to two equivalent Nb(1) and one V(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.684
_cell_length_b   5.684
_cell_length_c   5.683
_cell_angle_alpha   139.336
_cell_angle_beta   139.337
_cell_angle_gamma   58.863
_symmetry_Int_Tables_number   1
_cell_volume   77.214
_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
  Nb  Nb0  1  1.000  0.000  0.000  1.0
  V  V1  1  0.750  0.250  0.500  1.0
  O  O2  1  0.536  0.036  0.500  1.0
  O  O3  1  0.205  0.205  0.000  1.0
  O  O4  1  0.964  0.464  0.500  1.0
  O  O5  1  0.795  0.795  1.000  1.0
[/CIF]
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The material described by NbVO4 is trigonal omega-derived structured and crystallizes in the tetragonal I-4m2 space group. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 21°. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted VO6 octahedra that share corners with four equivalent V(1)O6 octahedra and edges with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to two equivalent Nb(1) and one V(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.684
_cell_length_b   5.684
_cell_length_c   5.683
_cell_angle_alpha   139.336
_cell_angle_beta   139.337
_cell_angle_gamma   58.863
_symmetry_Int_Tables_number   1
_cell_volume   77.214
_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
  Nb  Nb0  1  1.000  0.000  0.000  1.0
  V  V1  1  0.750  0.250  0.500  1.0
  O  O2  1  0.536  0.036  0.500  1.0
  O  O3  1  0.205  0.205  0.000  1.0
  O  O4  1  0.964  0.464  0.500  1.0
  O  O5  1  0.795  0.795  1.000  1.0
[/CIF]
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