LiVF6 crystallizes in the monoclinic P2_1/c space group. Li(1) 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 six equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles are 31°. V(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form VF6 octahedra that share corners with six equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees 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. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom.
LiVF6 crystallizes in the monoclinic P2_1/c space group. Li(1) 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 six equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles are 31°. Both Li(1)-F(1) bond lengths are 1.99 Å. Both Li(1)-F(2) bond lengths are 1.98 Å. Both Li(1)-F(3) bond lengths are 1.98 Å. V(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form VF6 octahedra that share corners with six equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 31°. Both V(1)-F(1) bond lengths are 1.79 Å. Both V(1)-F(2) bond lengths are 1.79 Å. Both V(1)-F(3) bond lengths are 1.79 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees 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. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom.