Materials Data on CsPF6 by Materials Project
CsPF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share edges with six equivalent CsF12 cuboctahedra and edges with six equivalent PF6 octahedra. All Cs–F bond lengths are 3.30 Å. P5+ is bonded to six equivalent F1- atoms to form PF6 octahedra that share edges with six equivalent CsF12 cuboctahedra. All P–F bond lengths are 1.64 Å. F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one P5+ atom.
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