Li8Hf3 crystallizes in the cubic Im-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a hexagonal planar geometry to six equivalent Li(2) atoms. In the second Li site, Li(2) is bonded in a 8-coordinate geometry to two equivalent Li(1), four equivalent Li(2), and two equivalent Hf(1) atoms. Hf(1) is bonded in a 5-coordinate geometry to four equivalent Li(2) and one Hf(1) atom.
Li8Hf3 crystallizes in the cubic Im-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a hexagonal planar geometry to six equivalent Li(2) atoms. All Li(1)-Li(2) bond lengths are 2.79 Å. In the second Li site, Li(2) is bonded in a 8-coordinate geometry to two equivalent Li(1), four equivalent Li(2), and two equivalent Hf(1) atoms. All Li(2)-Li(2) bond lengths are 2.89 Å. Both Li(2)-Hf(1) bond lengths are 2.89 Å. Hf(1) is bonded in a 5-coordinate geometry to four equivalent Li(2) and one Hf(1) atom. The Hf(1)-Hf(1) bond length is 2.42 Å.