DOI: 10.17188/1727541
title: Materials Data on Ba5Ce4YO15 by Materials Project

description: Ba5Ce4YO15 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.33 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.35 Å. In the third Ba site, Ba is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.36 Å. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.30 Å. In the fifth Ba site, Ba is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.30 Å. There are four inequivalent Ce sites. In the first Ce site, Ce is bonded to six O atoms to form CeO6 octahedra that share a cornercorner with one YO6 octahedra and corners with five CeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–26°. There are a spread of Ce–O bond distances ranging from 2.20–2.28 Å. In the second Ce site, Ce is bonded to six O atoms to form CeO6 octahedra that share corners with two equivalent YO6 octahedra and corners with four CeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–26°. There are a spread of Ce–O bond distances ranging from 2.22–2.28 Å. In the third Ce site, Ce is bonded to six O atoms to form CeO6 octahedra that share a cornercorner with one YO6 octahedra and corners with five CeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–26°. There are a spread of Ce–O bond distances ranging from 2.21–2.28 Å. In the fourth Ce site, Ce is bonded to six O atoms to form CeO6 octahedra that share corners with two equivalent YO6 octahedra and corners with four CeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–24°. There are a spread of Ce–O bond distances ranging from 2.21–2.28 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with six CeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–24°. There are two shorter (2.27 Å) and four longer (2.29 Å) Y–O bond lengths. In the second Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with six CeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–24°. There are two shorter (2.27 Å) and four longer (2.29 Å) Y–O bond lengths. There are fifteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Ba and two Ce atoms. In the second O site, O is bonded in a 6-coordinate geometry to four Ba, one Ce, and one Y atom. In the third O site, O is bonded in a 2-coordinate geometry to two Ba and two Ce atoms. In the fourth O site, O is bonded in a 6-coordinate geometry to two equivalent Ba, one Ce, and one Y atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two Ba and two Ce atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to two Ba and two Ce atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two Ba and two Ce atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two Ba, one Ce, and one Y atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two Ba, one Ce, and one Y atom. In the tenth O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two Ce atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to three Ba and two Ce atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to three Ba, one Ce, and one Y atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to three Ba and two Ce atoms. In the fourteenth O site, O is bonded in a 5-coordinate geometry to three Ba and two Ce atoms. In the fifteenth O site, O is bonded in a 2-coordinate geometry to three Ba, one Ce, and one Y atom.