LiVOF3 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form LiO2F4 octahedra that share corners with four equivalent Li(2)F6 octahedra, corners with four equivalent V(2)O2F4 octahedra, and edges with two equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-59°. In the second Li site, Li(2) 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 Li(1)O2F4 octahedra, corners with four equivalent V(1)O2F4 octahedra, and edges with two equivalent V(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-59°. There are two inequivalent V sites. In the first V site, V(1) 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(2)F6 octahedra, corners with four equivalent V(2)O2F4 octahedra, and edges with two equivalent Li(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 37-52°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form VO2F4 octahedra that share corners with four equivalent Li(1)O2F4 octahedra, corners with four equivalent V(1)O2F4 octahedra, and edges with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-58°. O(1) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one V(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one V(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one V(2) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one V(1) atom.
LiVOF3 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form LiO2F4 octahedra that share corners with four equivalent Li(2)F6 octahedra, corners with four equivalent V(2)O2F4 octahedra, and edges with two equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-59°. Both Li(1)-O(1) bond lengths are 2.32 Å. Both Li(1)-F(2) bond lengths are 2.12 Å. Both Li(1)-F(3) bond lengths are 1.99 Å. In the second Li site, Li(2) 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 Li(1)O2F4 octahedra, corners with four equivalent V(1)O2F4 octahedra, and edges with two equivalent V(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-59°. Both Li(2)-F(1) bond lengths are 2.12 Å. Both Li(2)-F(2) bond lengths are 2.06 Å. Both Li(2)-F(3) bond lengths are 2.03 Å. There are two inequivalent V sites. In the first V site, V(1) 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(2)F6 octahedra, corners with four equivalent V(2)O2F4 octahedra, and edges with two equivalent Li(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 37-52°. Both V(1)-O(1) bond lengths are 1.84 Å. Both V(1)-F(1) bond lengths are 2.01 Å. Both V(1)-F(3) bond lengths are 1.93 Å. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form VO2F4 octahedra that share corners with four equivalent Li(1)O2F4 octahedra, corners with four equivalent V(1)O2F4 octahedra, and edges with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-58°. Both V(2)-O(1) bond lengths are 1.85 Å. Both V(2)-F(1) bond lengths are 2.00 Å. Both V(2)-F(2) bond lengths are 1.92 Å. O(1) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one V(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one V(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one V(2) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one V(1) atom.