LiV2O4 is Spinel structured and crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent V(1)O6 octahedra and corners with six equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 58°. 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 six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. 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 Li(1)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one V(2), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one V(1), and two equivalent V(2) atoms to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids.
LiV2O4 is Spinel structured and crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent V(1)O6 octahedra and corners with six equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 58°. Both Li(1)-O(1) bond lengths are 1.92 Å. Both Li(1)-O(2) bond lengths are 1.92 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 six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. Both V(1)-O(2) bond lengths are 1.98 Å. All V(1)-O(1) bond lengths are 1.97 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 Li(1)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. Both V(2)-O(1) bond lengths are 1.98 Å. All V(2)-O(2) bond lengths are 1.98 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one V(2), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one V(1), and two equivalent V(2) atoms to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids.