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Title: Materials Data on CeTh2O6 by Materials Project

Abstract

Th2CeO6 is Fluorite-derived structured and 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 2.41–2.44 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 2.41–2.44 Å. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–2.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OCeTh3 tetrahedra. In the second O2- site, O2- is bonded to two Th4+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe2Th2 tetrahedra. In the third O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OCeTh3 tetrahedra. In the fourth O2- site, O2- is bonded to three Th4+ and one Ce4+more » atom to form a mixture of corner and edge-sharing OCeTh3 tetrahedra. In the fifth O2- site, O2- is bonded to two Th4+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe2Th2 tetrahedra. In the sixth O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OCeTh3 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-752798
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; CeTh2O6; Ce-O-Th
OSTI Identifier:
1288811
DOI:
https://doi.org/10.17188/1288811

Citation Formats

The Materials Project. Materials Data on CeTh2O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288811.
The Materials Project. Materials Data on CeTh2O6 by Materials Project. United States. doi:https://doi.org/10.17188/1288811
The Materials Project. 2020. "Materials Data on CeTh2O6 by Materials Project". United States. doi:https://doi.org/10.17188/1288811. https://www.osti.gov/servlets/purl/1288811. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1288811,
title = {Materials Data on CeTh2O6 by Materials Project},
author = {The Materials Project},
abstractNote = {Th2CeO6 is Fluorite-derived structured and 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 2.41–2.44 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 2.41–2.44 Å. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–2.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OCeTh3 tetrahedra. In the second O2- site, O2- is bonded to two Th4+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe2Th2 tetrahedra. In the third O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OCeTh3 tetrahedra. In the fourth O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OCeTh3 tetrahedra. In the fifth O2- site, O2- is bonded to two Th4+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe2Th2 tetrahedra. In the sixth O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OCeTh3 tetrahedra.},
doi = {10.17188/1288811},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}