Cs2HfI6 crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent I(1) atoms to form CsI12 cuboctahedra that share corners with twelve equivalent Cs(1)I12 cuboctahedra, faces with six equivalent Cs(1)I12 cuboctahedra, and faces with four equivalent Hf(1)I6 octahedra. Hf(1) is bonded to six equivalent I(1) atoms to form HfI6 octahedra that share faces with eight equivalent Cs(1)I12 cuboctahedra. I(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Hf(1) atom.
Cs2HfI6 crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent I(1) atoms to form CsI12 cuboctahedra that share corners with twelve equivalent Cs(1)I12 cuboctahedra, faces with six equivalent Cs(1)I12 cuboctahedra, and faces with four equivalent Hf(1)I6 octahedra. All Cs(1)-I(1) bond lengths are 4.17 Å. Hf(1) is bonded to six equivalent I(1) atoms to form HfI6 octahedra that share faces with eight equivalent Cs(1)I12 cuboctahedra. All Hf(1)-I(1) bond lengths are 2.84 Å. I(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Hf(1) atom.