DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ce2ZrO6 by Materials Project

Abstract

Ce2ZrO6 is Fluorite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are seven shorter (2.35 Å) and one longer (2.40 Å) Ce–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.18 Å) and six longer (2.29 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ce4+ and three equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OCeZr3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Ce4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OCe3Zr tetrahedra. In the third O2- site, O2- is bonded to four equivalent Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCeZr3 tetrahedra and edges with six OCe3Zr tetrahedra.

Publication Date:
Other Number(s):
mp-1226797
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; Ce2ZrO6; Ce-O-Zr
OSTI Identifier:
1740558
DOI:
https://doi.org/10.17188/1740558

Citation Formats

The Materials Project. Materials Data on Ce2ZrO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740558.
The Materials Project. Materials Data on Ce2ZrO6 by Materials Project. United States. doi:https://doi.org/10.17188/1740558
The Materials Project. 2020. "Materials Data on Ce2ZrO6 by Materials Project". United States. doi:https://doi.org/10.17188/1740558. https://www.osti.gov/servlets/purl/1740558. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1740558,
title = {Materials Data on Ce2ZrO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce2ZrO6 is Fluorite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are seven shorter (2.35 Å) and one longer (2.40 Å) Ce–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.18 Å) and six longer (2.29 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ce4+ and three equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OCeZr3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Ce4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OCe3Zr tetrahedra. In the third O2- site, O2- is bonded to four equivalent Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCeZr3 tetrahedra and edges with six OCe3Zr tetrahedra.},
doi = {10.17188/1740558},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}