Materials Data on CaCeO3 by Materials Project

CaCeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.81 Å. Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Ce–O bond distances ranging from 2.23–2.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ce4+ atoms to form distorted corner-sharing OCa2Ce2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and two equivalent Ce4+ atoms.