The material structure described by NbVO4 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2_1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3); one O(4); two equivalent O(1); and two O(2,2) atoms to form NbO6 octahedra that share corners with four Nb(1,1)O6 octahedra and edges with four V(1,1)O6 octahedra. The corner-sharing octahedral tilt angles are 21°. In the second Nb site, Nb(1) is bonded to one O(3); one O(4); two equivalent O(1); and two O(2,2) atoms to form NbO6 octahedra that share corners with four Nb(1,1)O6 octahedra and edges with four V(1,1)O6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1); one O(2); two equivalent O(3); and two O(4,4) atoms to form distorted VO6 octahedra that share corners with four V(1,1)O6 octahedra and edges with four Nb(1,1)O6 octahedra. The corner-sharing octahedral tilt angles are 26°. In the second V site, V(1) is bonded to one O(1); one O(2); two equivalent O(3); and two O(4,4) atoms to form distorted VO6 octahedra that share corners with four V(1,1)O6 octahedra and edges with four Nb(1,1)O6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are eight 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(1) is bonded in a T-shaped geometry to two equivalent Nb(1) and one V(1) atom. In the third O site, O(2) is bonded in a T-shaped geometry to two Nb(1,1) and one V(1) atom. In the fourth O site, O(2) is bonded in a T-shaped geometry to two Nb(1,1) and one V(1) atom. In the fifth O site, O(3) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent V(1) atoms. In the sixth O site, O(3) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent V(1) atoms. In the seventh O site, O(4) is bonded in a distorted T-shaped geometry to one Nb(1) and two V(1,1) atoms. In the eighth O site, O(4) is bonded in a distorted T-shaped geometry to one Nb(1) and two V(1,1) atoms. is represented by the CIF file [CIF]
data_NbVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.964
_cell_length_b   3.964
_cell_length_c   9.852
_cell_angle_alpha   89.995
_cell_angle_beta   89.999
_cell_angle_gamma   90.364
_symmetry_Int_Tables_number   1
_cell_volume   154.828
_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
  Nb  Nb0  1  0.481  0.519  0.500  1.0
  Nb  Nb1  1  0.019  0.981  1.000  1.0
  O  O2  1  0.996  0.495  0.536  1.0
  O  O3  1  0.504  0.005  0.036  1.0
  O  O4  1  0.994  0.496  0.964  1.0
  O  O5  1  0.506  0.004  0.464  1.0
  O  O6  1  1.000  0.991  0.204  1.0
  O  O7  1  0.500  0.510  0.704  1.0
  O  O8  1  0.488  0.500  0.296  1.0
  O  O9  1  0.012  0.000  0.796  1.0
  V  V10  1  0.508  0.007  0.250  1.0
  V  V11  1  0.992  0.493  0.750  1.0
[/CIF]
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The material structure described by NbVO4 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2_1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3); one O(4); two equivalent O(1); and two O(2,2) atoms to form NbO6 octahedra that share corners with four Nb(1,1)O6 octahedra and edges with four V(1,1)O6 octahedra. The corner-sharing octahedral tilt angles are 21°. In the second Nb site, Nb(1) is bonded to one O(3); one O(4); two equivalent O(1); and two O(2,2) atoms to form NbO6 octahedra that share corners with four Nb(1,1)O6 octahedra and edges with four V(1,1)O6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1); one O(2); two equivalent O(3); and two O(4,4) atoms to form distorted VO6 octahedra that share corners with four V(1,1)O6 octahedra and edges with four Nb(1,1)O6 octahedra. The corner-sharing octahedral tilt angles are 26°. In the second V site, V(1) is bonded to one O(1); one O(2); two equivalent O(3); and two O(4,4) atoms to form distorted VO6 octahedra that share corners with four V(1,1)O6 octahedra and edges with four Nb(1,1)O6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are eight 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(1) is bonded in a T-shaped geometry to two equivalent Nb(1) and one V(1) atom. In the third O site, O(2) is bonded in a T-shaped geometry to two Nb(1,1) and one V(1) atom. In the fourth O site, O(2) is bonded in a T-shaped geometry to two Nb(1,1) and one V(1) atom. In the fifth O site, O(3) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent V(1) atoms. In the sixth O site, O(3) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent V(1) atoms. In the seventh O site, O(4) is bonded in a distorted T-shaped geometry to one Nb(1) and two V(1,1) atoms. In the eighth O site, O(4) is bonded in a distorted T-shaped geometry to one Nb(1) and two V(1,1) atoms. is represented by the CIF file [CIF]
data_NbVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.964
_cell_length_b   3.964
_cell_length_c   9.852
_cell_angle_alpha   89.995
_cell_angle_beta   89.999
_cell_angle_gamma   90.364
_symmetry_Int_Tables_number   1
_cell_volume   154.828
_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
  Nb  Nb0  1  0.481  0.519  0.500  1.0
  Nb  Nb1  1  0.019  0.981  1.000  1.0
  O  O2  1  0.996  0.495  0.536  1.0
  O  O3  1  0.504  0.005  0.036  1.0
  O  O4  1  0.994  0.496  0.964  1.0
  O  O5  1  0.506  0.004  0.464  1.0
  O  O6  1  1.000  0.991  0.204  1.0
  O  O7  1  0.500  0.510  0.704  1.0
  O  O8  1  0.488  0.500  0.296  1.0
  O  O9  1  0.012  0.000  0.796  1.0
  V  V10  1  0.508  0.007  0.250  1.0
  V  V11  1  0.992  0.493  0.750  1.0
[/CIF]
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