LiVF6 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 15-22°. V(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form VF6 octahedra that share corners with six equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 15-22°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Li(1) and one V(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom.
LiVF6 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 15-22°. Both Li(1)-F(2) bond lengths are 2.06 Å. All Li(1)-F(1) bond lengths are 2.05 Å. V(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form VF6 octahedra that share corners with six equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 15-22°. Both V(1)-F(2) bond lengths are 1.81 Å. All V(1)-F(1) bond lengths are 1.81 Å. There are two inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Li(1) and one V(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom.