The crystal structure described by NbV3O8 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. Nb(1) is bonded to one O(2), one O(6), two equivalent O(1), and two equivalent O(5) atoms to form distorted NbO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with four equivalent V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the second V site, V(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Nb(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Nb(1) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one V(2) and two equivalent V(1) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Nb(1), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Nb(1) and two equivalent V(1) atoms. is represented by the CIF file [CIF]
data_NbV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.070
_cell_length_b   6.070
_cell_length_c   9.332
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   121.623
_symmetry_Int_Tables_number   1
_cell_volume   292.791
_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  0.671  0.329  0.501  1.0
  Nb  Nb1  1  0.329  0.671  0.001  1.0
  V  V2  1  0.338  0.172  0.781  1.0
  V  V3  1  0.828  0.662  0.781  1.0
  V  V4  1  0.831  0.169  0.792  1.0
  V  V5  1  0.169  0.831  0.292  1.0
  V  V6  1  0.172  0.338  0.281  1.0
  V  V7  1  0.662  0.828  0.281  1.0
  O  O8  1  0.340  0.171  0.399  1.0
  O  O9  1  0.522  0.478  0.663  1.0
  O  O10  1  0.653  0.347  0.894  1.0
  O  O11  1  0.008  0.992  0.697  1.0
  O  O12  1  0.992  0.008  0.197  1.0
  O  O13  1  0.829  0.660  0.399  1.0
  O  O14  1  0.512  0.048  0.665  1.0
  O  O15  1  0.952  0.488  0.665  1.0
  O  O16  1  0.170  0.830  0.901  1.0
  O  O17  1  0.830  0.170  0.401  1.0
  O  O18  1  0.048  0.512  0.165  1.0
  O  O19  1  0.488  0.952  0.165  1.0
  O  O20  1  0.347  0.653  0.394  1.0
  O  O21  1  0.171  0.340  0.899  1.0
  O  O22  1  0.478  0.522  0.163  1.0
  O  O23  1  0.660  0.829  0.899  1.0
[/CIF]
.
The crystal structure described by NbV3O8 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. Nb(1) is bonded to one O(2), one O(6), two equivalent O(1), and two equivalent O(5) atoms to form distorted NbO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with four equivalent V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the second V site, V(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Nb(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Nb(1) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one V(2) and two equivalent V(1) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Nb(1), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Nb(1) and two equivalent V(1) atoms. is represented by the CIF file [CIF]
data_NbV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.070
_cell_length_b   6.070
_cell_length_c   9.332
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   121.623
_symmetry_Int_Tables_number   1
_cell_volume   292.791
_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  0.671  0.329  0.501  1.0
  Nb  Nb1  1  0.329  0.671  0.001  1.0
  V  V2  1  0.338  0.172  0.781  1.0
  V  V3  1  0.828  0.662  0.781  1.0
  V  V4  1  0.831  0.169  0.792  1.0
  V  V5  1  0.169  0.831  0.292  1.0
  V  V6  1  0.172  0.338  0.281  1.0
  V  V7  1  0.662  0.828  0.281  1.0
  O  O8  1  0.340  0.171  0.399  1.0
  O  O9  1  0.522  0.478  0.663  1.0
  O  O10  1  0.653  0.347  0.894  1.0
  O  O11  1  0.008  0.992  0.697  1.0
  O  O12  1  0.992  0.008  0.197  1.0
  O  O13  1  0.829  0.660  0.399  1.0
  O  O14  1  0.512  0.048  0.665  1.0
  O  O15  1  0.952  0.488  0.665  1.0
  O  O16  1  0.170  0.830  0.901  1.0
  O  O17  1  0.830  0.170  0.401  1.0
  O  O18  1  0.048  0.512  0.165  1.0
  O  O19  1  0.488  0.952  0.165  1.0
  O  O20  1  0.347  0.653  0.394  1.0
  O  O21  1  0.171  0.340  0.899  1.0
  O  O22  1  0.478  0.522  0.163  1.0
  O  O23  1  0.660  0.829  0.899  1.0
[/CIF]
.