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Title: Materials Data on Ce3Zr5O16 by Materials Project

Abstract

Ce3Zr5O16 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.39 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ce–O bond lengths are 2.36 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.59 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.62 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.21 Å) and four longer (2.30 Å) Zr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ce4+ and three Zr4+ atoms. In the second O2- site, O2- ismore » bonded to two Ce4+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCe2Zr2 tetrahedra. In the third O2- site, O2- is bonded to two Ce4+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCe2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ce4+ and three Zr4+ atoms.« less

Publication Date:
Other Number(s):
mp-1019589
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; Ce3Zr5O16; Ce-O-Zr
OSTI Identifier:
1350809
DOI:
10.17188/1350809

Citation Formats

The Materials Project. Materials Data on Ce3Zr5O16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350809.
The Materials Project. Materials Data on Ce3Zr5O16 by Materials Project. United States. doi:10.17188/1350809.
The Materials Project. 2020. "Materials Data on Ce3Zr5O16 by Materials Project". United States. doi:10.17188/1350809. https://www.osti.gov/servlets/purl/1350809. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1350809,
title = {Materials Data on Ce3Zr5O16 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce3Zr5O16 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.39 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ce–O bond lengths are 2.36 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.59 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.62 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.21 Å) and four longer (2.30 Å) Zr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ce4+ and three Zr4+ atoms. In the second O2- site, O2- is bonded to two Ce4+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCe2Zr2 tetrahedra. In the third O2- site, O2- is bonded to two Ce4+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCe2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ce4+ and three Zr4+ atoms.},
doi = {10.17188/1350809},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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