LiV3(OF3)2 is Rutile-derived structured and crystallizes in the monoclinic C2 space group. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with four equivalent V(2)O2F4 octahedra and corners with eight equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), one F(1), one F(3), and two equivalent F(2) atoms to form VO2F4 octahedra that share corners with four equivalent Li(1)F6 octahedra, edges with two equivalent V(1)O2F4 octahedra, and edges with two equivalent V(2)O2F4 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form VO2F4 octahedra that share corners with four equivalent Li(1)F6 octahedra and edges with four equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 50°. O(1) is bonded in a trigonal non-coplanar geometry to one V(2) and two equivalent V(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent V(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom.
LiV3(OF3)2 is Rutile-derived structured and crystallizes in the monoclinic C2 space group. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with four equivalent V(2)O2F4 octahedra and corners with eight equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 50°. Both Li(1)-F(1) bond lengths are 2.14 Å. Both Li(1)-F(2) bond lengths are 2.15 Å. Both Li(1)-F(3) bond lengths are 2.16 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), one F(1), one F(3), and two equivalent F(2) atoms to form VO2F4 octahedra that share corners with four equivalent Li(1)F6 octahedra, edges with two equivalent V(1)O2F4 octahedra, and edges with two equivalent V(2)O2F4 octahedra. The corner-sharing octahedral tilt angles are 50°. Both V(1)-O(1) bond lengths are 1.96 Å. The V(1)-F(1) bond length is 2.06 Å. The V(1)-F(3) bond length is 2.05 Å. Both V(1)-F(2) bond lengths are 2.05 Å. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form VO2F4 octahedra that share corners with four equivalent Li(1)F6 octahedra and edges with four equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 50°. Both V(2)-O(1) bond lengths are 1.96 Å. Both V(2)-F(1) bond lengths are 2.06 Å. Both V(2)-F(3) bond lengths are 2.05 Å. O(1) is bonded in a trigonal non-coplanar geometry to one V(2) and two equivalent V(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent V(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom.