Materials Data on Ba2CeNbO6 by Materials Project

Abstract

Ba2CeNbO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.39 Å. Ce3+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–17°. All Ce–O bond lengths are 2.31 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent CeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–17°. There are two shorter (2.05 Å) and four longer (2.06 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+, one Ce3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Ce3+, and one Nb5+ atom.