Materials Data on Ba2Ce2O5 by Materials Project

Abstract

Ba2Ce2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.03 Å. Ce3+ is bonded to five O2- atoms to form corner-sharing CeO5 trigonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.21–2.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ce3+ atoms to form distorted OBa4Ce2 octahedra that share corners with eight equivalent OBa2Ce2 tetrahedra, edges with two equivalent OBa4Ce2 octahedra, and edges with two equivalent OBa2Ce2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Ce3+ atoms to form distorted OBa2Ce2 tetrahedra that share corners with four equivalent OBa4Ce2 octahedra, corners with four equivalent OBa2Ce2 tetrahedra, and an edgeedge with one OBa4Ce2 octahedra. The corner-sharing octahedra tilt angles range from 10–69°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ce3+ atoms.