The material described by NbVO4 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(12), one O(14), one O(4), and two equivalent O(5) atoms to form NbO6 octahedra that share  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, and edges with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-23°. In the second Nb site, Nb(2) is bonded to one O(1), one O(15), one O(2), one O(9), and two equivalent O(6) atoms to form NbO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, and edges with three equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-21°. In the third Nb site, Nb(3) is bonded to one O(10), one O(16), one O(2), one O(3), and two equivalent O(7) atoms to form NbO6 octahedra that share  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra, corners with two equivalent Nb(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, and edges with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-22°. In the fourth Nb site, Nb(4) is bonded to one O(11), one O(13), one O(3), one O(4), and two equivalent O(8) atoms to form NbO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra, corners with two equivalent Nb(4)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-22°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(11), one O(3), one O(7), and two equivalent O(16) atoms to form distorted VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  an edgeedge with one Nb(4)O6 octahedra, and edges with three equivalent Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-27°. In the second V site, V(2) is bonded to one O(11), one O(12), one O(4), one O(8), and two equivalent O(13) atoms to form distorted VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with three equivalent Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles are 26°. In the third V site, V(3) is bonded to one O(1), one O(12), one O(5), one O(9), and two equivalent O(14) atoms to form distorted VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra, and edges with three equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-27°. In the fourth V site, V(4) is bonded to one O(10), one O(2), one O(6), one O(9), and two equivalent O(15) atoms to form distorted VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra,  an edgeedge with one Nb(3)O6 octahedra, and edges with three equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-27°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Nb(1), one Nb(2), and one V(3) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Nb(2), one Nb(3), and one V(4) atom. In the third O site, O(3) is bonded in a T-shaped geometry to one Nb(3), one Nb(4), and one V(1) atom. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Nb(1), one Nb(4), and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to two equivalent Nb(1) and one V(3) atom. In the sixth O site, O(6) is bonded in a T-shaped geometry to two equivalent Nb(2) and one V(4) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to two equivalent Nb(3) and one V(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to two equivalent Nb(4) and one V(2) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Nb(2), one V(3), and one V(4) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Nb(3), one V(1), and one V(4) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Nb(4), one V(1), and one V(2) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Nb(1), one V(2), and one V(3) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Nb(4) and two equivalent V(2) atoms. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent V(3) atoms. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Nb(2) and two equivalent V(4) atoms. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Nb(3) 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   3.948
_cell_length_b   3.973
_cell_length_c   5.655
_cell_angle_alpha   69.767
_cell_angle_beta   69.843
_cell_angle_gamma   89.923
_symmetry_Int_Tables_number   1
_cell_volume   77.423
_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  0.991  0.015  0.999  1.0
  O  O1  1  0.043  0.536  0.927  1.0
  O  O2  1  0.464  0.957  0.073  1.0
  O  O3  1  0.198  0.200  0.592  1.0
  O  O4  1  0.798  0.798  0.408  1.0
  V  V5  1  0.256  0.743  0.501  1.0
[/CIF]
.
The material described by NbVO4 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(12), one O(14), one O(4), and two equivalent O(5) atoms to form NbO6 octahedra that share  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, and edges with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-23°. In the second Nb site, Nb(2) is bonded to one O(1), one O(15), one O(2), one O(9), and two equivalent O(6) atoms to form NbO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, and edges with three equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-21°. In the third Nb site, Nb(3) is bonded to one O(10), one O(16), one O(2), one O(3), and two equivalent O(7) atoms to form NbO6 octahedra that share  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra, corners with two equivalent Nb(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, and edges with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-22°. In the fourth Nb site, Nb(4) is bonded to one O(11), one O(13), one O(3), one O(4), and two equivalent O(8) atoms to form NbO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra, corners with two equivalent Nb(4)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-22°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(11), one O(3), one O(7), and two equivalent O(16) atoms to form distorted VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  an edgeedge with one Nb(4)O6 octahedra, and edges with three equivalent Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-27°. In the second V site, V(2) is bonded to one O(11), one O(12), one O(4), one O(8), and two equivalent O(13) atoms to form distorted VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with three equivalent Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles are 26°. In the third V site, V(3) is bonded to one O(1), one O(12), one O(5), one O(9), and two equivalent O(14) atoms to form distorted VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra, and edges with three equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-27°. In the fourth V site, V(4) is bonded to one O(10), one O(2), one O(6), one O(9), and two equivalent O(15) atoms to form distorted VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra,  an edgeedge with one Nb(3)O6 octahedra, and edges with three equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-27°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Nb(1), one Nb(2), and one V(3) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Nb(2), one Nb(3), and one V(4) atom. In the third O site, O(3) is bonded in a T-shaped geometry to one Nb(3), one Nb(4), and one V(1) atom. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Nb(1), one Nb(4), and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to two equivalent Nb(1) and one V(3) atom. In the sixth O site, O(6) is bonded in a T-shaped geometry to two equivalent Nb(2) and one V(4) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to two equivalent Nb(3) and one V(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to two equivalent Nb(4) and one V(2) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Nb(2), one V(3), and one V(4) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Nb(3), one V(1), and one V(4) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Nb(4), one V(1), and one V(2) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Nb(1), one V(2), and one V(3) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Nb(4) and two equivalent V(2) atoms. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent V(3) atoms. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Nb(2) and two equivalent V(4) atoms. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Nb(3) 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   3.948
_cell_length_b   3.973
_cell_length_c   5.655
_cell_angle_alpha   69.767
_cell_angle_beta   69.843
_cell_angle_gamma   89.923
_symmetry_Int_Tables_number   1
_cell_volume   77.423
_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  0.991  0.015  0.999  1.0
  O  O1  1  0.043  0.536  0.927  1.0
  O  O2  1  0.464  0.957  0.073  1.0
  O  O3  1  0.198  0.200  0.592  1.0
  O  O4  1  0.798  0.798  0.408  1.0
  V  V5  1  0.256  0.743  0.501  1.0
[/CIF]
.