Materials Data on Cs2ZrF6 by Materials Project
Cs2ZrF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with six equivalent CsF12 cuboctahedra, corners with three equivalent ZrF6 octahedra, faces with eight equivalent CsF12 cuboctahedra, and faces with three equivalent ZrF6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Cs–F bond distances ranging from 3.18–3.41 Å. Zr4+ is bonded to six equivalent F1- atoms to form ZrF6 octahedra that share corners with six equivalent CsF12 cuboctahedra and faces with six equivalent CsF12 cuboctahedra. All Zr–F bond lengths are 2.05 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Zr4+ atom.