LiV2O3F is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(2), two equivalent O(1), and one F(1) atom to form LiO3F tetrahedra that share corners with six equivalent V(2)O4F2 octahedra and corners with six equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 54-63°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), four equivalent O(1), and one F(1) atom to form VO5F octahedra that share corners with six equivalent Li(1)O3F tetrahedra, edges with two equivalent V(1)O5F octahedra, and edges with four equivalent V(2)O4F2 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with six equivalent Li(1)O3F tetrahedra, edges with two equivalent V(2)O4F2 octahedra, and edges with four equivalent V(1)O5F 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. F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), and two equivalent V(2) atoms.
LiV2O3F is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(2), two equivalent O(1), and one F(1) atom to form LiO3F tetrahedra that share corners with six equivalent V(2)O4F2 octahedra and corners with six equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 54-63°. The Li(1)-O(2) bond length is 2.01 Å. Both Li(1)-O(1) bond lengths are 2.05 Å. The Li(1)-F(1) bond length is 2.07 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), four equivalent O(1), and one F(1) atom to form VO5F octahedra that share corners with six equivalent Li(1)O3F tetrahedra, edges with two equivalent V(1)O5F octahedra, and edges with four equivalent V(2)O4F2 octahedra. The V(1)-O(2) bond length is 2.07 Å. There are two shorter (2.02 Å) and two longer (2.03 Å) V(1)-O(1) bond lengths. The V(1)-F(1) bond length is 2.23 Å. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with six equivalent Li(1)O3F tetrahedra, edges with two equivalent V(2)O4F2 octahedra, and edges with four equivalent V(1)O5F octahedra. Both V(2)-O(1) bond lengths are 2.02 Å. Both V(2)-O(2) bond lengths are 2.01 Å. Both V(2)-F(1) bond lengths are 2.13 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. F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), and two equivalent V(2) atoms.