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Title: Materials Data on Ce4Y6O17 by Materials Project

Abstract

Ce4Y6O17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four 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 2.30–2.49 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 2.30–2.48 Å. In the third 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 2.30–2.50 Å. In the fourth Ce4+ site, Ce4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.85 Å. There are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to five O2- atoms to form corner-sharing YO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.17–2.32 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.62 Å. Inmore » the third Y3+ site, Y3+ is bonded to five O2- atoms to form corner-sharing YO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.18–2.30 Å. In the fourth Y3+ site, Y3+ is bonded to five O2- atoms to form corner-sharing YO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.18–2.30 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.51 Å. In the sixth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.62 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with ten OCe3Y tetrahedra, corners with three equivalent OY4 trigonal pyramids, and edges with three equivalent OY4 tetrahedra. In the third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. In the sixth O2- site, O2- is bonded to one Ce4+ and three equivalent Y3+ atoms to form OCeY3 tetrahedra that share corners with thirteen OCe4 tetrahedra and edges with six OCe3Y tetrahedra. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCeY3 tetrahedra and edges with six OCe3Y tetrahedra. In the ninth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with thirteen OY4 tetrahedra, corners with three equivalent OY4 trigonal pyramids, and edges with three equivalent OCeY3 tetrahedra. In the tenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the eleventh O2- site, O2- is bonded to three equivalent Ce4+ and one Y3+ atom to form OCe3Y tetrahedra that share corners with fifteen OCe3Y tetrahedra and edges with six OCeY3 tetrahedra. In the twelfth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCeY3 tetrahedra and edges with six OCe4 tetrahedra. In the fourteenth O2- site, O2- is bonded to three equivalent Ce4+ and one Y3+ atom to form a mixture of edge and corner-sharing OCe3Y tetrahedra. In the fifteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ce4+ and three equivalent Y3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-686003
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; Ce4Y6O17; Ce-O-Y
OSTI Identifier:
1284262
DOI:
https://doi.org/10.17188/1284262

Citation Formats

The Materials Project. Materials Data on Ce4Y6O17 by Materials Project. United States: N. p., 2013. Web. doi:10.17188/1284262.
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The Materials Project. Materials Data on Ce4Y6O17 by Materials Project. United States. doi:https://doi.org/10.17188/1284262
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The Materials Project. 2013. "Materials Data on Ce4Y6O17 by Materials Project". United States. doi:https://doi.org/10.17188/1284262. https://www.osti.gov/servlets/purl/1284262. Pub date:Wed Nov 13 00:00:00 EST 2013
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@article{osti_1284262,
title = {Materials Data on Ce4Y6O17 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce4Y6O17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four 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 2.30–2.49 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 2.30–2.48 Å. In the third 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 2.30–2.50 Å. In the fourth Ce4+ site, Ce4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.85 Å. There are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to five O2- atoms to form corner-sharing YO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.17–2.32 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.62 Å. In the third Y3+ site, Y3+ is bonded to five O2- atoms to form corner-sharing YO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.18–2.30 Å. In the fourth Y3+ site, Y3+ is bonded to five O2- atoms to form corner-sharing YO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.18–2.30 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.51 Å. In the sixth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.62 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with ten OCe3Y tetrahedra, corners with three equivalent OY4 trigonal pyramids, and edges with three equivalent OY4 tetrahedra. In the third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. In the sixth O2- site, O2- is bonded to one Ce4+ and three equivalent Y3+ atoms to form OCeY3 tetrahedra that share corners with thirteen OCe4 tetrahedra and edges with six OCe3Y tetrahedra. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCeY3 tetrahedra and edges with six OCe3Y tetrahedra. In the ninth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with thirteen OY4 tetrahedra, corners with three equivalent OY4 trigonal pyramids, and edges with three equivalent OCeY3 tetrahedra. In the tenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the eleventh O2- site, O2- is bonded to three equivalent Ce4+ and one Y3+ atom to form OCe3Y tetrahedra that share corners with fifteen OCe3Y tetrahedra and edges with six OCeY3 tetrahedra. In the twelfth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCeY3 tetrahedra and edges with six OCe4 tetrahedra. In the fourteenth O2- site, O2- is bonded to three equivalent Ce4+ and one Y3+ atom to form a mixture of edge and corner-sharing OCe3Y tetrahedra. In the fifteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ce4+ and three equivalent Y3+ atoms.},
doi = {10.17188/1284262},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Nov 13 00:00:00 EST 2013},
month = {Wed Nov 13 00:00:00 EST 2013}
}
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DOI: https://doi.org/10.17188/1284262
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