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Title: Materials Data on Sm6Th4O17 by Materials Project

Abstract

Th4Sm6O17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four 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 2.37–2.56 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 2.37–2.55 Å. In the third 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 2.37–2.84 Å. In the fourth 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 2.38–2.54 Å. There are six inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.61 Å. In the second Sm3+ site, Sm3+ is bonded to five O2- atoms to form corner-sharing SmO5 trigonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.22–2.39 Å. In themore » third Sm3+ site, Sm3+ is bonded to five O2- atoms to form corner-sharing SmO5 trigonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.23–2.37 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.62 Å. In the fifth Sm3+ site, Sm3+ is bonded to five O2- atoms to form corner-sharing SmO5 trigonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.22–2.37 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are four shorter (2.37 Å) and three longer (2.59 Å) Sm–O bond lengths. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the second O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the third O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fourth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the sixth O2- site, O2- is bonded to three equivalent Th4+ and one Sm3+ atom to form a mixture of edge and corner-sharing OSmTh3 tetrahedra. In the seventh O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and three equivalent Sm3+ atoms. In the ninth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. In the eleventh O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of distorted edge and corner-sharing OSm4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. In the fourteenth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of distorted edge and corner-sharing OSm4 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Th4+ and three equivalent Sm3+ atoms to form OSm3Th tetrahedra that share corners with thirteen OTh4 tetrahedra and edges with six OSm4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Sm3+ atoms to form distorted OSm4 tetrahedra that share corners with sixteen OSm4 tetrahedra and edges with three equivalent OSm3Th tetrahedra. In the seventeenth O2- site, O2- is bonded to three equivalent Th4+ and one Sm3+ atom to form OSmTh3 tetrahedra that share corners with fifteen OTh4 tetrahedra and edges with six OSm3Th tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-675749
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; Sm6Th4O17; O-Sm-Th
OSTI Identifier:
1282825
DOI:
https://doi.org/10.17188/1282825

Citation Formats

The Materials Project. Materials Data on Sm6Th4O17 by Materials Project. United States: N. p., 2013. Web. doi:10.17188/1282825.
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The Materials Project. Materials Data on Sm6Th4O17 by Materials Project. United States. doi:https://doi.org/10.17188/1282825
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The Materials Project. 2013. "Materials Data on Sm6Th4O17 by Materials Project". United States. doi:https://doi.org/10.17188/1282825. https://www.osti.gov/servlets/purl/1282825. Pub date:Mon Nov 11 00:00:00 EST 2013
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@article{osti_1282825,
title = {Materials Data on Sm6Th4O17 by Materials Project},
author = {The Materials Project},
abstractNote = {Th4Sm6O17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four 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 2.37–2.56 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 2.37–2.55 Å. In the third 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 2.37–2.84 Å. In the fourth 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 2.38–2.54 Å. There are six inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.61 Å. In the second Sm3+ site, Sm3+ is bonded to five O2- atoms to form corner-sharing SmO5 trigonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.22–2.39 Å. In the third Sm3+ site, Sm3+ is bonded to five O2- atoms to form corner-sharing SmO5 trigonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.23–2.37 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.62 Å. In the fifth Sm3+ site, Sm3+ is bonded to five O2- atoms to form corner-sharing SmO5 trigonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.22–2.37 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are four shorter (2.37 Å) and three longer (2.59 Å) Sm–O bond lengths. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the second O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the third O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fourth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the sixth O2- site, O2- is bonded to three equivalent Th4+ and one Sm3+ atom to form a mixture of edge and corner-sharing OSmTh3 tetrahedra. In the seventh O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and three equivalent Sm3+ atoms. In the ninth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. In the eleventh O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of distorted edge and corner-sharing OSm4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. In the fourteenth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of distorted edge and corner-sharing OSm4 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Th4+ and three equivalent Sm3+ atoms to form OSm3Th tetrahedra that share corners with thirteen OTh4 tetrahedra and edges with six OSm4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Sm3+ atoms to form distorted OSm4 tetrahedra that share corners with sixteen OSm4 tetrahedra and edges with three equivalent OSm3Th tetrahedra. In the seventeenth O2- site, O2- is bonded to three equivalent Th4+ and one Sm3+ atom to form OSmTh3 tetrahedra that share corners with fifteen OTh4 tetrahedra and edges with six OSm3Th tetrahedra.},
doi = {10.17188/1282825},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Nov 11 00:00:00 EST 2013},
month = {Mon Nov 11 00:00:00 EST 2013}
}
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DOI: https://doi.org/10.17188/1282825
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