Title: Materials Data on Y9U5O28 by Materials Project

Abstract

U5Y9O28 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent U+5.80+ sites. In the first U+5.80+ site, U+5.80+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.14–2.35 Å. In the second U+5.80+ site, U+5.80+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.16–2.34 Å. In the third U+5.80+ site, U+5.80+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.16–2.39 Å. There are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.39 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.39 Å. In the third Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distancesmore » ranging from 2.34–2.39 Å. In the fourth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.42 Å. In the fifth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.40 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one U+5.80+ and three Y3+ atoms to form OY3U tetrahedra that share corners with sixteen OY2U2 tetrahedra and edges with six OY3U tetrahedra. In the second O2- site, O2- is bonded to two equivalent U+5.80+ and two Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the third O2- site, O2- is bonded to one U+5.80+ and three Y3+ atoms to form OY3U tetrahedra that share corners with sixteen OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the fourth O2- site, O2- is bonded to one U+5.80+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the fifth O2- site, O2- is bonded to two U+5.80+ and two Y3+ atoms to form OY2U2 tetrahedra that share corners with sixteen OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the sixth O2- site, O2- is bonded to one U+5.80+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the seventh O2- site, O2- is bonded to two U+5.80+ and two Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the eighth O2- site, O2- is bonded to one U+5.80+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the ninth O2- site, O2- is bonded to one U+5.80+ and three Y3+ atoms to form OY3U tetrahedra that share corners with sixteen OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the tenth O2- site, O2- is bonded to two U+5.80+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the eleventh O2- site, O2- is bonded to one U+5.80+ and three Y3+ atoms to form OY3U tetrahedra that share corners with sixteen OY2U2 tetrahedra and edges with six OY3U tetrahedra. In the twelfth O2- site, O2- is bonded to one U+5.80+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the thirteenth O2- site, O2- is bonded to two equivalent U+5.80+ and two Y3+ atoms to form OY2U2 tetrahedra that share corners with sixteen OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two U+5.80+ and two Y3+ atoms to form OY2U2 tetrahedra that share corners with sixteen OY3U tetrahedra and edges with six OY2U2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-762369
DOE Contract Number:  
AC02-05CH11231;
Research Org.:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Collaborations:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE; crystal structure; O-U-Y; Y9U5O28
OSTI Identifier:
1292578
DOI:
https://doi.org/10.17188/1292578

Citation Formats

Materials Data on Y9U5O28 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1292578.
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Materials Data on Y9U5O28 by Materials Project. United States. doi:https://doi.org/10.17188/1292578
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2020. "Materials Data on Y9U5O28 by Materials Project". United States. doi:https://doi.org/10.17188/1292578. https://www.osti.gov/servlets/purl/1292578. Pub date:Wed Apr 29 20:00:00 EDT 2020
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@article{osti_1292578,
title = {Materials Data on Y9U5O28 by Materials Project},
abstractNote = {U5Y9O28 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent U+5.80+ sites. In the first U+5.80+ site, U+5.80+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.14–2.35 Å. In the second U+5.80+ site, U+5.80+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.16–2.34 Å. In the third U+5.80+ site, U+5.80+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.16–2.39 Å. There are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.39 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.39 Å. In the third Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.39 Å. In the fourth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.42 Å. In the fifth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.40 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one U+5.80+ and three Y3+ atoms to form OY3U tetrahedra that share corners with sixteen OY2U2 tetrahedra and edges with six OY3U tetrahedra. In the second O2- site, O2- is bonded to two equivalent U+5.80+ and two Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the third O2- site, O2- is bonded to one U+5.80+ and three Y3+ atoms to form OY3U tetrahedra that share corners with sixteen OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the fourth O2- site, O2- is bonded to one U+5.80+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the fifth O2- site, O2- is bonded to two U+5.80+ and two Y3+ atoms to form OY2U2 tetrahedra that share corners with sixteen OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the sixth O2- site, O2- is bonded to one U+5.80+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the seventh O2- site, O2- is bonded to two U+5.80+ and two Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the eighth O2- site, O2- is bonded to one U+5.80+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the ninth O2- site, O2- is bonded to one U+5.80+ and three Y3+ atoms to form OY3U tetrahedra that share corners with sixteen OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the tenth O2- site, O2- is bonded to two U+5.80+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the eleventh O2- site, O2- is bonded to one U+5.80+ and three Y3+ atoms to form OY3U tetrahedra that share corners with sixteen OY2U2 tetrahedra and edges with six OY3U tetrahedra. In the twelfth O2- site, O2- is bonded to one U+5.80+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the thirteenth O2- site, O2- is bonded to two equivalent U+5.80+ and two Y3+ atoms to form OY2U2 tetrahedra that share corners with sixteen OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two U+5.80+ and two Y3+ atoms to form OY2U2 tetrahedra that share corners with sixteen OY3U tetrahedra and edges with six OY2U2 tetrahedra.},
doi = {10.17188/1292578},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1292578
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