The material structure described by NbVO4 is Rutile-derived structured and crystallizes in the monoclinic Pc space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form NbO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, corners with four equivalent V(2)O6 octahedra, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the second Nb site, Nb(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NbO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, and  an edgeedge with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one V(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one V(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Nb(2), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Nb(2), one V(1), and one V(2) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Nb(1), one V(1), and one V(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Nb(1), one V(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.593
_cell_length_b   4.880
_cell_length_c   11.702
_cell_angle_alpha   90.000
_cell_angle_beta   90.029
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   262.273
_cell_formula_units_Z   4
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  0.499  0.254  0.674  1.0
  Nb  Nb1  1  0.999  0.246  0.174  1.0
  Nb  Nb2  1  0.998  0.747  0.826  1.0
  Nb  Nb3  1  0.498  0.753  0.326  1.0
  V  V4  1  0.999  0.252  0.438  1.0
  V  V5  1  0.498  0.747  0.062  1.0
  V  V6  1  0.499  0.248  0.938  1.0
  V  V7  1  0.998  0.753  0.562  1.0
  O  O8  1  0.276  0.075  0.811  1.0
  O  O9  1  0.776  0.425  0.311  1.0
  O  O10  1  0.730  0.425  0.810  1.0
  O  O11  1  0.775  0.926  0.689  1.0
  O  O12  1  0.230  0.075  0.310  1.0
  O  O13  1  0.275  0.575  0.189  1.0
  O  O14  1  0.230  0.576  0.690  1.0
  O  O15  1  0.730  0.924  0.190  1.0
  O  O16  1  0.254  0.577  0.937  1.0
  O  O17  1  0.754  0.923  0.437  1.0
  O  O18  1  0.743  0.918  0.939  1.0
  O  O19  1  0.754  0.423  0.563  1.0
  O  O20  1  0.243  0.582  0.439  1.0
  O  O21  1  0.254  0.077  0.063  1.0
  O  O22  1  0.243  0.082  0.561  1.0
  O  O23  1  0.743  0.418  0.061  1.0
[/CIF]
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The material structure described by NbVO4 is Rutile-derived structured and crystallizes in the monoclinic Pc space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form NbO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, corners with four equivalent V(2)O6 octahedra, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the second Nb site, Nb(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NbO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, and  an edgeedge with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one V(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one V(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Nb(2), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Nb(2), one V(1), and one V(2) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Nb(1), one V(1), and one V(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Nb(1), one V(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.593
_cell_length_b   4.880
_cell_length_c   11.702
_cell_angle_alpha   90.000
_cell_angle_beta   90.029
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   262.273
_cell_formula_units_Z   4
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  0.499  0.254  0.674  1.0
  Nb  Nb1  1  0.999  0.246  0.174  1.0
  Nb  Nb2  1  0.998  0.747  0.826  1.0
  Nb  Nb3  1  0.498  0.753  0.326  1.0
  V  V4  1  0.999  0.252  0.438  1.0
  V  V5  1  0.498  0.747  0.062  1.0
  V  V6  1  0.499  0.248  0.938  1.0
  V  V7  1  0.998  0.753  0.562  1.0
  O  O8  1  0.276  0.075  0.811  1.0
  O  O9  1  0.776  0.425  0.311  1.0
  O  O10  1  0.730  0.425  0.810  1.0
  O  O11  1  0.775  0.926  0.689  1.0
  O  O12  1  0.230  0.075  0.310  1.0
  O  O13  1  0.275  0.575  0.189  1.0
  O  O14  1  0.230  0.576  0.690  1.0
  O  O15  1  0.730  0.924  0.190  1.0
  O  O16  1  0.254  0.577  0.937  1.0
  O  O17  1  0.754  0.923  0.437  1.0
  O  O18  1  0.743  0.918  0.939  1.0
  O  O19  1  0.754  0.423  0.563  1.0
  O  O20  1  0.243  0.582  0.439  1.0
  O  O21  1  0.254  0.077  0.063  1.0
  O  O22  1  0.243  0.082  0.561  1.0
  O  O23  1  0.743  0.418  0.061  1.0
[/CIF]
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