Li2V(OF)2 is Spinel-derived structured and 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(1) and two equivalent F(1) atoms to form LiO2F2 tetrahedra that share corners with six equivalent Li(2)O2F4 octahedra and corners with six equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with six equivalent Li(1)O2F2 tetrahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with four equivalent V(1)O4F2 octahedra. V(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with six equivalent Li(1)O2F2 tetrahedra, edges with two equivalent V(1)O4F2 octahedra, and edges with four equivalent Li(2)O2F4 octahedra. O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent V(1) atoms. F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one V(1) atom.
Li2V(OF)2 is Spinel-derived structured and 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(1) and two equivalent F(1) atoms to form LiO2F2 tetrahedra that share corners with six equivalent Li(2)O2F4 octahedra and corners with six equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. Both Li(1)-O(1) bond lengths are 2.00 Å. Both Li(1)-F(1) bond lengths are 1.95 Å. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with six equivalent Li(1)O2F2 tetrahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with four equivalent V(1)O4F2 octahedra. Both Li(2)-O(1) bond lengths are 2.13 Å. There are two shorter (2.03 Å) and two longer (2.04 Å) Li(2)-F(1) bond lengths. V(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with six equivalent Li(1)O2F2 tetrahedra, edges with two equivalent V(1)O4F2 octahedra, and edges with four equivalent Li(2)O2F4 octahedra. There are two shorter (1.85 Å) and two longer (2.00 Å) V(1)-O(1) bond lengths. Both V(1)-F(1) bond lengths are 2.01 Å. O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent V(1) atoms. F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one V(1) atom.