Materials Data on Cs4CO4 by Materials Project

Abstract

Cs4CO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.79–3.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.66–3.60 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.43 Å) and two longer (1.45 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one C4+ atom.