Materials Data on Ba5Ce4ZrO15 by Materials Project

Abstract

Ba5Ce4ZrO15 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.17 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.15 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.36 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.20 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.42 Å. There are five inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with three equivalent CeO6 octahedra and corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Ce–O bond distances ranging from 2.24–2.29 Å. In the second Ce4+ site, Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are four shorter (2.24 Å) and two longer (2.25 Å) Ce–O bond lengths. In the third Ce4+ site, Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with six equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. All Ce–O bond lengths are 2.28 Å. In the fourth Ce4+ site, Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of Ce–O bond distances ranging from 2.24–2.26 Å. In the fifth Ce4+ site, Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are four shorter (2.24 Å) and two longer (2.25 Å) Ce–O bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six CeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Zr–O bond distances ranging from 2.14–2.16 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ce4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ce4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ce4+, and one Zr4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and two Ce4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ce4+, and one Zr4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ce4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ce4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ce4+, and one Zr4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ce4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ce4+, and one Zr4+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Ce4+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Ce4+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Ce4+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ce4+, and one Zr4+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ce4+, and one Zr4+ atom.