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Title: Materials Data on BaCeO3 by Materials Project

Abstract

BaCeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.21 Å. Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are two shorter (2.26 Å) and four longer (2.27 Å) Ce–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ce4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Ce4+ atoms.

Publication Date:
Other Number(s):
mp-3187
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaCeO3; Ba-Ce-O
OSTI Identifier:
1205948
DOI:
https://doi.org/10.17188/1205948

Citation Formats

The Materials Project. Materials Data on BaCeO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205948.
The Materials Project. Materials Data on BaCeO3 by Materials Project. United States. doi:https://doi.org/10.17188/1205948
The Materials Project. 2020. "Materials Data on BaCeO3 by Materials Project". United States. doi:https://doi.org/10.17188/1205948. https://www.osti.gov/servlets/purl/1205948. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1205948,
title = {Materials Data on BaCeO3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.21 Å. Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are two shorter (2.26 Å) and four longer (2.27 Å) Ce–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ce4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Ce4+ atoms.},
doi = {10.17188/1205948},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}