Materials Data on Cs2HfI6 by Materials Project
Cs2HfI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with four equivalent HfI6 octahedra. All Cs–I bond lengths are 4.25 Å. Hf4+ is bonded to six equivalent I1- atoms to form HfI6 octahedra that share faces with eight equivalent CsI12 cuboctahedra. All Hf–I bond lengths are 2.86 Å. I1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Hf4+ atom.
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