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Title: Materials Data on CeZrO4 by Materials Project

Abstract

CeZrO4 is Fluorite-derived structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.30 Å) and six longer (2.36 Å) Ce–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.25 Å) and two longer (2.30 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six equivalent OCe2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OCe2Zr2 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.

Publication Date:
Other Number(s):
mp-1096878
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; CeZrO4; Ce-O-Zr
OSTI Identifier:
1699546
DOI:
https://doi.org/10.17188/1699546

Citation Formats

The Materials Project. Materials Data on CeZrO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1699546.
The Materials Project. Materials Data on CeZrO4 by Materials Project. United States. doi:https://doi.org/10.17188/1699546
The Materials Project. 2020. "Materials Data on CeZrO4 by Materials Project". United States. doi:https://doi.org/10.17188/1699546. https://www.osti.gov/servlets/purl/1699546. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1699546,
title = {Materials Data on CeZrO4 by Materials Project},
author = {The Materials Project},
abstractNote = {CeZrO4 is Fluorite-derived structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.30 Å) and six longer (2.36 Å) Ce–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.25 Å) and two longer (2.30 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six equivalent OCe2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OCe2Zr2 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.},
doi = {10.17188/1699546},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}