LiNbVO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Nb(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. Nb(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form NbO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-56°. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Nb(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Nb(1), and one V(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), and two equivalent V(1) atoms.
LiNbVO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Nb(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. Both Li(1)-O(2) bond lengths are 2.28 Å. There are two shorter (2.12 Å) and two longer (2.23 Å) Li(1)-O(1) bond lengths. Nb(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form NbO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-56°. Both Nb(1)-O(1) bond lengths are 1.88 Å. Both Nb(1)-O(2) bond lengths are 1.91 Å. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Nb(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. Both V(1)-O(1) bond lengths are 2.14 Å. There are two shorter (2.16 Å) and two longer (2.18 Å) V(1)-O(2) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Nb(1), and one V(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), and two equivalent V(1) atoms.