Materials Data on Cs2CeO3 by Materials Project

Abstract

Cs2CeO3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.94–3.51 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.50 Å. Ce4+ is bonded to four O2- atoms to form corner-sharing CeO4 tetrahedra. There are two shorter (2.05 Å) and two longer (2.21 Å) Ce–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Ce4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Ce4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Ce4+ atom.