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Title: Materials Data on Ce6Th4O19 by Materials Project

Abstract

Th4Ce6O19 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.47 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.38–2.51 Å. There are four inequivalent Ce+3.67+ sites. In the first Ce+3.67+ site, Ce+3.67+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing CeO7 hexagonal pyramids. There are a spread of Ce–O bond distances ranging from 2.35–2.37 Å. In the second Ce+3.67+ site, Ce+3.67+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing CeO7 hexagonal pyramids. There are a spread of Ce–O bond distances ranging from 2.35–2.37 Å. In the third Ce+3.67+ site, Ce+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.36–2.59 Å. In the fourth Ce+3.67+ site, Ce+3.67+ is bonded to seven O2- atoms to form a mixture ofmore » distorted edge and corner-sharing CeO7 hexagonal pyramids. There are a spread of Ce–O bond distances ranging from 2.31–2.36 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to three Th4+ and one Ce+3.67+ atom to form a mixture of edge and corner-sharing OCeTh3 tetrahedra. In the second O2- site, O2- is bonded to four Ce+3.67+ atoms to form OCe4 tetrahedra that share corners with fourteen OCe4 tetrahedra and edges with six OCe3Th tetrahedra. In the third O2- site, O2- is bonded to four Ce+3.67+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce+3.67+ atoms to form OCe4 tetrahedra that share corners with fourteen OCeTh3 tetrahedra and edges with five OCe4 tetrahedra. In the fifth O2- site, O2- is bonded to one Th4+ and three Ce+3.67+ atoms to form a mixture of edge and corner-sharing OCe3Th tetrahedra. In the sixth O2- site, O2- is bonded to three Th4+ and one Ce+3.67+ atom to form OCeTh3 tetrahedra that share corners with fifteen OCeTh3 tetrahedra and edges with six OCe3Th tetrahedra. In the seventh O2- site, O2- is bonded to one Th4+ and three Ce+3.67+ atoms to form OCe3Th tetrahedra that share corners with fourteen OCe4 tetrahedra and edges with six OCeTh3 tetrahedra. In the eighth O2- site, O2- is bonded to one Th4+ and three Ce+3.67+ atoms to form distorted OCe3Th tetrahedra that share corners with sixteen OCeTh3 tetrahedra and edges with five OCe4 tetrahedra. In the ninth O2- site, O2- is bonded to three Th4+ and one Ce+3.67+ atom to form OCeTh3 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Th tetrahedra. In the tenth O2- site, O2- is bonded to three Th4+ and one Ce+3.67+ atom to form a mixture of edge and corner-sharing OCeTh3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Th4+ and three Ce+3.67+ atoms to form distorted OCe3Th tetrahedra that share corners with sixteen OCeTh3 tetrahedra and edges with five OCe4 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-676287
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; Ce6Th4O19; Ce-O-Th
OSTI Identifier:
1282993
DOI:
https://doi.org/10.17188/1282993

Citation Formats

The Materials Project. Materials Data on Ce6Th4O19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282993.
The Materials Project. Materials Data on Ce6Th4O19 by Materials Project. United States. doi:https://doi.org/10.17188/1282993
The Materials Project. 2020. "Materials Data on Ce6Th4O19 by Materials Project". United States. doi:https://doi.org/10.17188/1282993. https://www.osti.gov/servlets/purl/1282993. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1282993,
title = {Materials Data on Ce6Th4O19 by Materials Project},
author = {The Materials Project},
abstractNote = {Th4Ce6O19 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.47 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.38–2.51 Å. There are four inequivalent Ce+3.67+ sites. In the first Ce+3.67+ site, Ce+3.67+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing CeO7 hexagonal pyramids. There are a spread of Ce–O bond distances ranging from 2.35–2.37 Å. In the second Ce+3.67+ site, Ce+3.67+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing CeO7 hexagonal pyramids. There are a spread of Ce–O bond distances ranging from 2.35–2.37 Å. In the third Ce+3.67+ site, Ce+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.36–2.59 Å. In the fourth Ce+3.67+ site, Ce+3.67+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing CeO7 hexagonal pyramids. There are a spread of Ce–O bond distances ranging from 2.31–2.36 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to three Th4+ and one Ce+3.67+ atom to form a mixture of edge and corner-sharing OCeTh3 tetrahedra. In the second O2- site, O2- is bonded to four Ce+3.67+ atoms to form OCe4 tetrahedra that share corners with fourteen OCe4 tetrahedra and edges with six OCe3Th tetrahedra. In the third O2- site, O2- is bonded to four Ce+3.67+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce+3.67+ atoms to form OCe4 tetrahedra that share corners with fourteen OCeTh3 tetrahedra and edges with five OCe4 tetrahedra. In the fifth O2- site, O2- is bonded to one Th4+ and three Ce+3.67+ atoms to form a mixture of edge and corner-sharing OCe3Th tetrahedra. In the sixth O2- site, O2- is bonded to three Th4+ and one Ce+3.67+ atom to form OCeTh3 tetrahedra that share corners with fifteen OCeTh3 tetrahedra and edges with six OCe3Th tetrahedra. In the seventh O2- site, O2- is bonded to one Th4+ and three Ce+3.67+ atoms to form OCe3Th tetrahedra that share corners with fourteen OCe4 tetrahedra and edges with six OCeTh3 tetrahedra. In the eighth O2- site, O2- is bonded to one Th4+ and three Ce+3.67+ atoms to form distorted OCe3Th tetrahedra that share corners with sixteen OCeTh3 tetrahedra and edges with five OCe4 tetrahedra. In the ninth O2- site, O2- is bonded to three Th4+ and one Ce+3.67+ atom to form OCeTh3 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Th tetrahedra. In the tenth O2- site, O2- is bonded to three Th4+ and one Ce+3.67+ atom to form a mixture of edge and corner-sharing OCeTh3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Th4+ and three Ce+3.67+ atoms to form distorted OCe3Th tetrahedra that share corners with sixteen OCeTh3 tetrahedra and edges with five OCe4 tetrahedra.},
doi = {10.17188/1282993},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}