Materials Data on Ba3Ce2O6 by Materials Project

Abstract

Ba3Ce2O6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.54–3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.96 Å. Ce3+ is bonded to five O2- atoms to form corner-sharing CeO5 square pyramids. There are one shorter (2.22 Å) and four longer (2.28 Å) Ce–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Ce3+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Ce2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O2- site, O2- is bonded in a distorted linear geometry to five equivalent Ba2+ and one Ce3+ atom.