Cs2ZrI6 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 Zr(1)I6 octahedra. Zr(1) is bonded to six equivalent I(1) atoms to form ZrI6 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 Zr(1) atom.
Cs2ZrI6 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 Zr(1)I6 octahedra. All Cs(1)-I(1) bond lengths are 4.17 Å. Zr(1) is bonded to six equivalent I(1) atoms to form ZrI6 octahedra that share faces with eight equivalent Cs(1)I12 cuboctahedra. All Zr(1)-I(1) bond lengths are 2.88 Å. I(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Zr(1) atom.