LiVOF3 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent F(1) and two equivalent F(2) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent F(1) and two equivalent F(2) atoms. V(1) is bonded to two equivalent O(1), one F(1), one F(2), and two equivalent F(3) atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 39-42°. O(1) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one V(1) 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(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms.
LiVOF3 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent F(1) and two equivalent F(2) atoms. Both Li(1)-F(1) bond lengths are 1.96 Å. Both Li(1)-F(2) bond lengths are 1.96 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent F(1) and two equivalent F(2) atoms. Both Li(2)-F(1) bond lengths are 1.97 Å. Both Li(2)-F(2) bond lengths are 2.00 Å. V(1) is bonded to two equivalent O(1), one F(1), one F(2), and two equivalent F(3) atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 39-42°. There is one shorter (1.70 Å) and one longer (2.01 Å) V(1)-O(1) bond length. The V(1)-F(1) bond length is 1.95 Å. The V(1)-F(2) bond length is 1.96 Å. There is one shorter (2.01 Å) and one longer (2.03 Å) V(1)-F(3) bond length. O(1) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one V(1) 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(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms.