LiVO3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra and edges with two equivalent Li(1)O6 octahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. V(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form VO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-65°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one V(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom.
LiVO3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra and edges with two equivalent Li(1)O6 octahedra. Both Li(1)-O(3) bond lengths are 1.99 Å. There are two shorter (2.13 Å) and two longer (2.27 Å) Li(1)-O(2) bond lengths. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Li(2)-O(1) bond lengths are 2.17 Å. Both Li(2)-O(2) bond lengths are 1.97 Å. V(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form VO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-65°. The V(1)-O(2) bond length is 1.67 Å. The V(1)-O(3) bond length is 1.64 Å. There is one shorter (1.80 Å) and one longer (1.82 Å) V(1)-O(1) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one V(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom.