LiV3O4 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm 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 two equivalent V(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and edges with eight equivalent V(2)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with eight equivalent V(2)O6 octahedra. The corner-sharing octahedra are not tilted. In the second V site, V(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent V(1), and two equivalent V(2) atoms to form OLi2V4 octahedra that share corners with six equivalent O(1)Li2V4 octahedra, edges with four equivalent O(1)Li2V4 octahedra, and edges with eight equivalent O(2)LiV5 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one V(1), and four equivalent V(2) atoms to form OLiV5 octahedra that share corners with six equivalent O(2)LiV5 octahedra, edges with four equivalent O(2)LiV5 octahedra, and edges with eight equivalent O(1)Li2V4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.
LiV3O4 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm 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 two equivalent V(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and edges with eight equivalent V(2)O6 octahedra. The corner-sharing octahedra are not tilted. Both Li(1)-O(2) bond lengths are 2.09 Å. All Li(1)-O(1) bond lengths are 2.09 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with eight equivalent V(2)O6 octahedra. The corner-sharing octahedra are not tilted. Both V(1)-O(2) bond lengths are 2.12 Å. All V(1)-O(1) bond lengths are 2.09 Å. In the second V site, V(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both V(2)-O(1) bond lengths are 2.11 Å. All V(2)-O(2) bond lengths are 2.09 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent V(1), and two equivalent V(2) atoms to form OLi2V4 octahedra that share corners with six equivalent O(1)Li2V4 octahedra, edges with four equivalent O(1)Li2V4 octahedra, and edges with eight equivalent O(2)LiV5 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one V(1), and four equivalent V(2) atoms to form OLiV5 octahedra that share corners with six equivalent O(2)LiV5 octahedra, edges with four equivalent O(2)LiV5 octahedra, and edges with eight equivalent O(1)Li2V4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.