Materials Data on BaCe2O4 by Materials Project

Abstract

BaCe2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.06 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Ce–O bond distances ranging from 2.34–2.47 Å. In the second Ce3+ site, Ce3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Ce–O bond distances ranging from 2.36–2.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Ce3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Ce3+ atoms to form edge-sharing OBa2Ce3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Ce3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Ce3+ atoms.