The crystal structure described by LiNbVO4 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), one O(6), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and corners with three equivalent Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and corners with three equivalent Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form NbO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Nb(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. In the second Nb site, Nb(2) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form NbO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. In the third Nb site, Nb(3) 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 NbO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, and  an edgeedge with one V(4)O6 octahedra. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(2)O6 octahedra, edges with two equivalent Nb(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Nb(3)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Nb(3)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. In the fourth V site, V(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(2)O6 octahedra, edges with two equivalent Nb(3)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Nb(2), one V(1), and one V(4) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(3), one V(2), and one V(3) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Nb(3), one V(1), and one V(4) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(1), one Nb(3), and one V(3) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(2), one Nb(3), and one V(1) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(1), one Nb(3), and one V(2) atom. In the eighth O site, O(8) is bonded to one Li(1), one Nb(2), one Nb(3), and one V(4) atom to form distorted corner-sharing OLiNb2V trigonal pyramids. is represented by the CIF file [CIF]
data_LiNbVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.145
_cell_length_b   6.150
_cell_length_c   6.158
_cell_angle_alpha   119.949
_cell_angle_beta   90.149
_cell_angle_gamma   119.784
_symmetry_Int_Tables_number   1
_cell_volume   165.021
_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
  Li  Li0  1  0.129  0.748  0.881  1.0
  Li  Li1  1  0.871  0.252  0.119  1.0
  Nb  Nb2  1  0.500  0.500  1.000  1.0
  Nb  Nb3  1  0.500  1.000  0.500  1.0
  O  O4  1  0.266  0.480  0.754  1.0
  O  O5  1  0.264  0.012  0.285  1.0
  O  O6  1  0.736  0.988  0.715  1.0
  O  O7  1  0.734  0.520  0.246  1.0
  O  O8  1  0.266  0.021  0.743  1.0
  O  O9  1  0.722  0.476  0.744  1.0
  O  O10  1  0.734  0.979  0.257  1.0
  O  O11  1  0.278  0.524  0.256  1.0
  V  V12  1  1.000  1.000  0.500  1.0
  V  V13  1  0.500  0.500  0.500  1.0
[/CIF]
.
The crystal structure described by LiNbVO4 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), one O(6), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and corners with three equivalent Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Nb(2)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and corners with three equivalent Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form NbO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Nb(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. In the second Nb site, Nb(2) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form NbO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. In the third Nb site, Nb(3) 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 NbO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, and  an edgeedge with one V(4)O6 octahedra. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(2)O6 octahedra, edges with two equivalent Nb(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Nb(3)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Nb(3)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. In the fourth V site, V(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(2)O6 octahedra, edges with two equivalent Nb(3)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Nb(2), one V(1), and one V(4) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(3), one V(2), and one V(3) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Nb(3), one V(1), and one V(4) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(1), one Nb(3), and one V(3) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(2), one Nb(3), and one V(1) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(1), one Nb(3), and one V(2) atom. In the eighth O site, O(8) is bonded to one Li(1), one Nb(2), one Nb(3), and one V(4) atom to form distorted corner-sharing OLiNb2V trigonal pyramids. is represented by the CIF file [CIF]
data_LiNbVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.145
_cell_length_b   6.150
_cell_length_c   6.158
_cell_angle_alpha   119.949
_cell_angle_beta   90.149
_cell_angle_gamma   119.784
_symmetry_Int_Tables_number   1
_cell_volume   165.021
_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
  Li  Li0  1  0.129  0.748  0.881  1.0
  Li  Li1  1  0.871  0.252  0.119  1.0
  Nb  Nb2  1  0.500  0.500  1.000  1.0
  Nb  Nb3  1  0.500  1.000  0.500  1.0
  O  O4  1  0.266  0.480  0.754  1.0
  O  O5  1  0.264  0.012  0.285  1.0
  O  O6  1  0.736  0.988  0.715  1.0
  O  O7  1  0.734  0.520  0.246  1.0
  O  O8  1  0.266  0.021  0.743  1.0
  O  O9  1  0.722  0.476  0.744  1.0
  O  O10  1  0.734  0.979  0.257  1.0
  O  O11  1  0.278  0.524  0.256  1.0
  V  V12  1  1.000  1.000  0.500  1.0
  V  V13  1  0.500  0.500  0.500  1.0
[/CIF]
.