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Title: Materials Data on Ba4Ce2BiO12 by Materials Project

Abstract

Ba4Ce2BiO12 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first 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 2.73–3.34 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 2.79–3.37 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to six O atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are two shorter (2.00 Å) and four longer (2.30 Å) Ce–O bond lengths. In the second Ce site, Ce is bonded to six O atoms to form CeO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with four equivalent CeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Ce–O bond distances ranging from 2.21–2.29 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent CeO6 octahedra. The corner-sharing octahedral tiltmore » angles are 22°. There are a spread of Bi–O bond distances ranging from 2.09–2.22 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Ba and one Ce atom. In the second O site, O is bonded in a 5-coordinate geometry to three Ba, one Ce, and one Bi atom. In the third O site, O is bonded in a 4-coordinate geometry to two Ba and two Ce atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to four Ba and one Bi atom. In the fifth O site, O is bonded in a 1-coordinate geometry to four Ba and one Bi atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Ba and two Ce atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1228252
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba4Ce2BiO12; Ba-Bi-Ce-O
OSTI Identifier:
1705916
DOI:
https://doi.org/10.17188/1705916

Citation Formats

The Materials Project. Materials Data on Ba4Ce2BiO12 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1705916.
The Materials Project. Materials Data on Ba4Ce2BiO12 by Materials Project. United States. doi:https://doi.org/10.17188/1705916
The Materials Project. 2019. "Materials Data on Ba4Ce2BiO12 by Materials Project". United States. doi:https://doi.org/10.17188/1705916. https://www.osti.gov/servlets/purl/1705916. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1705916,
title = {Materials Data on Ba4Ce2BiO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4Ce2BiO12 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first 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 2.73–3.34 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 2.79–3.37 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to six O atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are two shorter (2.00 Å) and four longer (2.30 Å) Ce–O bond lengths. In the second Ce site, Ce is bonded to six O atoms to form CeO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with four equivalent CeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Ce–O bond distances ranging from 2.21–2.29 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent CeO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Bi–O bond distances ranging from 2.09–2.22 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Ba and one Ce atom. In the second O site, O is bonded in a 5-coordinate geometry to three Ba, one Ce, and one Bi atom. In the third O site, O is bonded in a 4-coordinate geometry to two Ba and two Ce atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to four Ba and one Bi atom. In the fifth O site, O is bonded in a 1-coordinate geometry to four Ba and one Bi atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Ba and two Ce atoms.},
doi = {10.17188/1705916},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}