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Title: Materials Data on Ce4UO10 by Materials Project

Abstract

UCe4O10 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.14 Å) and six longer (2.33 Å) U–O bond lengths. There are two inequivalent Ce+3.50+ sites. In the first Ce+3.50+ site, Ce+3.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.48 Å. In the second Ce+3.50+ site, Ce+3.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.46 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one U6+ and three equivalent Ce+3.50+ atoms to form OCe3U tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCeU3 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fourth O2- site, O2- is bondedmore » to three equivalent U6+ and one Ce+3.50+ atom to form OCeU3 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCeU3 tetrahedra. In the fifth O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1226869
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; Ce4UO10; Ce-O-U
OSTI Identifier:
1705941
DOI:
https://doi.org/10.17188/1705941

Citation Formats

The Materials Project. Materials Data on Ce4UO10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705941.
The Materials Project. Materials Data on Ce4UO10 by Materials Project. United States. doi:https://doi.org/10.17188/1705941
The Materials Project. 2020. "Materials Data on Ce4UO10 by Materials Project". United States. doi:https://doi.org/10.17188/1705941. https://www.osti.gov/servlets/purl/1705941. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1705941,
title = {Materials Data on Ce4UO10 by Materials Project},
author = {The Materials Project},
abstractNote = {UCe4O10 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.14 Å) and six longer (2.33 Å) U–O bond lengths. There are two inequivalent Ce+3.50+ sites. In the first Ce+3.50+ site, Ce+3.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.48 Å. In the second Ce+3.50+ site, Ce+3.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.46 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one U6+ and three equivalent Ce+3.50+ atoms to form OCe3U tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCeU3 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent U6+ and one Ce+3.50+ atom to form OCeU3 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCeU3 tetrahedra. In the fifth O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.},
doi = {10.17188/1705941},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}