Materials Data on CsCOF3 by Materials Project

Abstract

CsCOF3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to three equivalent O2- and seven F1- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.20 Å. There are a spread of Cs–F bond distances ranging from 3.21–3.48 Å. C4+ is bonded in a tetrahedral geometry to one O2- and three F1- atoms. The C–O bond length is 1.23 Å. There are a spread of C–F bond distances ranging from 1.43–1.47 Å. O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one C4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one C4+ atom.