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Title: Materials Data on TbCeO4 by Materials Project

Abstract

TbCeO4 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.36–2.38 Å. In the second Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.35–2.38 Å. 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 2.34–2.41 Å. In the second 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 2.34–2.40 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Tb4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OTb3Ce tetrahedra. In the second O2- site, O2- is bonded to three Tb4+ and one Ce4+ atom to form a mixture of corner and edge-sharingmore » OTb3Ce tetrahedra. In the third O2- site, O2- is bonded to one Tb4+ and three Ce4+ atoms to form OTbCe3 tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra. In the fourth O2- site, O2- is bonded to one Tb4+ and three Ce4+ atoms to form OTbCe3 tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra. In the fifth O2- site, O2- is bonded to one Tb4+ and three Ce4+ atoms to form OTbCe3 tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra. In the sixth O2- site, O2- is bonded to one Tb4+ and three Ce4+ atoms to form OTbCe3 tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra. In the seventh O2- site, O2- is bonded to three Tb4+ and one Ce4+ atom to form OTb3Ce tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra. In the eighth O2- site, O2- is bonded to three Tb4+ and one Ce4+ atom to form OTb3Ce tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra.« less

Publication Date:
Other Number(s):
mp-756106
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; TbCeO4; Ce-O-Tb
OSTI Identifier:
1290352
DOI:
10.17188/1290352

Citation Formats

The Materials Project. Materials Data on TbCeO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290352.
The Materials Project. Materials Data on TbCeO4 by Materials Project. United States. doi:10.17188/1290352.
The Materials Project. 2020. "Materials Data on TbCeO4 by Materials Project". United States. doi:10.17188/1290352. https://www.osti.gov/servlets/purl/1290352. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1290352,
title = {Materials Data on TbCeO4 by Materials Project},
author = {The Materials Project},
abstractNote = {TbCeO4 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.36–2.38 Å. In the second Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.35–2.38 Å. 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 2.34–2.41 Å. In the second 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 2.34–2.40 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Tb4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OTb3Ce tetrahedra. In the second O2- site, O2- is bonded to three Tb4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OTb3Ce tetrahedra. In the third O2- site, O2- is bonded to one Tb4+ and three Ce4+ atoms to form OTbCe3 tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra. In the fourth O2- site, O2- is bonded to one Tb4+ and three Ce4+ atoms to form OTbCe3 tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra. In the fifth O2- site, O2- is bonded to one Tb4+ and three Ce4+ atoms to form OTbCe3 tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra. In the sixth O2- site, O2- is bonded to one Tb4+ and three Ce4+ atoms to form OTbCe3 tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra. In the seventh O2- site, O2- is bonded to three Tb4+ and one Ce4+ atom to form OTb3Ce tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra. In the eighth O2- site, O2- is bonded to three Tb4+ and one Ce4+ atom to form OTb3Ce tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra.},
doi = {10.17188/1290352},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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