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Title: Materials Data on CaCeO3 by Materials Project

Abstract

CaCeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.81 Å. Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Ce–O bond distances ranging from 2.23–2.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ce4+ atoms to form distorted corner-sharing OCa2Ce2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and two equivalent Ce4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-756365
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; CaCeO3; Ca-Ce-O
OSTI Identifier:
1290490
DOI:
https://doi.org/10.17188/1290490

Citation Formats

The Materials Project. Materials Data on CaCeO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290490.
The Materials Project. Materials Data on CaCeO3 by Materials Project. United States. doi:https://doi.org/10.17188/1290490
The Materials Project. 2020. "Materials Data on CaCeO3 by Materials Project". United States. doi:https://doi.org/10.17188/1290490. https://www.osti.gov/servlets/purl/1290490. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1290490,
title = {Materials Data on CaCeO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaCeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.81 Å. Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Ce–O bond distances ranging from 2.23–2.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ce4+ atoms to form distorted corner-sharing OCa2Ce2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and two equivalent Ce4+ atoms.},
doi = {10.17188/1290490},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}