Materials Data on Ca2CeO4 by Materials Project

Abstract

Ca2CeO4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.49 Å. Ce4+ is bonded to six O2- atoms to form edge-sharing CeO6 octahedra. There are two shorter (2.21 Å) and four longer (2.29 Å) Ce–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and one Ce4+ atom to form a mixture of distorted corner and edge-sharing OCa4Ce square pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ce4+ atoms.