Materials Data on Ba2CeBiO6 by Materials Project
Ba2CeBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.37 Å. Ce3+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–23°. All Ce–O bond lengths are 2.24 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent CeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–23°. All Bi–O bond lengths are 2.27 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Ce3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Ce3+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ba2+, one Ce3+, and one Bi5+ atom.