Materials Data on CsB(CF4)2 by Materials Project

Abstract

CsB(CF4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.07–3.43 Å. B3+ is bonded in a water-like geometry to two equivalent F1- atoms. Both B–F bond lengths are 1.42 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) C–F bond length. In the second C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) C–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one C2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C2+ atom.