LiVOF3 crystallizes in the tetragonal P4_1 space group. Li(1) is bonded to one O(1), one F(1), one F(2), and one F(3) atom to form LiOF3 tetrahedra that share corners with six equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 38-59°. V(1) is bonded to two equivalent O(1), one F(2), one F(3), and two equivalent F(1) atoms to form VO2F4 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra and edges with two equivalent V(1)O2F4 octahedra. O(1) is bonded in a trigonal planar geometry to one Li(1) 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) and two equivalent V(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom.
LiVOF3 crystallizes in the tetragonal P4_1 space group. Li(1) is bonded to one O(1), one F(1), one F(2), and one F(3) atom to form LiOF3 tetrahedra that share corners with six equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 38-59°. The Li(1)-O(1) bond length is 2.08 Å. The Li(1)-F(1) bond length is 1.99 Å. The Li(1)-F(2) bond length is 1.87 Å. The Li(1)-F(3) bond length is 1.88 Å. V(1) is bonded to two equivalent O(1), one F(2), one F(3), and two equivalent F(1) atoms to form VO2F4 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra and edges with two equivalent V(1)O2F4 octahedra. There is one shorter (1.73 Å) and one longer (2.02 Å) V(1)-O(1) bond length. The V(1)-F(2) bond length is 1.87 Å. The V(1)-F(3) bond length is 1.87 Å. There is one shorter (2.06 Å) and one longer (2.12 Å) V(1)-F(1) bond length. O(1) is bonded in a trigonal planar geometry to one Li(1) 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) and two equivalent V(1) atoms. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom.