LiVOF3 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1), one F(1), and two equivalent F(3) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form edge-sharing VO2F4 octahedra. 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 edge-sharing VO2F4 octahedra. O(1) is bonded in a 4-coordinate geometry to two equivalent 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 bent 120 degrees geometry to one Li(1) and one V(2) atom. In the second F site, F(2) is bonded in a distorted L-shaped geometry to one V(1) and one V(2) atom. In the third F site, F(3) is bonded in a T-shaped geometry to two equivalent Li(1) and one V(1) atom.
LiVOF3 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1), one F(1), and two equivalent F(3) atoms. There is one shorter (2.10 Å) and one longer (2.56 Å) Li(1)-O(1) bond length. The Li(1)-F(1) bond length is 1.92 Å. There is one shorter (1.97 Å) and one longer (2.14 Å) Li(1)-F(3) bond length. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form edge-sharing VO2F4 octahedra. Both V(1)-O(1) bond lengths are 1.88 Å. Both V(1)-F(2) bond lengths are 1.95 Å. Both V(1)-F(3) bond lengths are 1.92 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 edge-sharing VO2F4 octahedra. Both V(2)-O(1) bond lengths are 1.86 Å. Both V(2)-F(1) bond lengths are 1.85 Å. Both V(2)-F(2) bond lengths are 2.09 Å. O(1) is bonded in a 4-coordinate geometry to two equivalent 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 bent 120 degrees geometry to one Li(1) and one V(2) atom. In the second F site, F(2) is bonded in a distorted L-shaped geometry to one V(1) and one V(2) atom. In the third F site, F(3) is bonded in a T-shaped geometry to two equivalent Li(1) and one V(1) atom.