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Title: Materials Data on U12O19 by Materials Project

Abstract

U12O19 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twelve inequivalent U+3.17+ sites. In the first U+3.17+ site, U+3.17+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.28–2.41 Å. In the second U+3.17+ site, U+3.17+ is bonded to five O2- atoms to form distorted corner-sharing UO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 2.21–2.29 Å. In the third U+3.17+ site, U+3.17+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.35–2.50 Å. In the fourth U+3.17+ site, U+3.17+ is bonded to five O2- atoms to form distorted corner-sharing UO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 2.23–2.29 Å. In the fifth U+3.17+ site, U+3.17+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.28–2.41 Å. In the sixth U+3.17+ site, U+3.17+ is bonded to five O2- atoms to form distorted corner-sharing UO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 2.20–2.29 Å. In the seventh U+3.17+more » site, U+3.17+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.28–2.42 Å. In the eighth U+3.17+ site, U+3.17+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.35–2.51 Å. In the ninth U+3.17+ site, U+3.17+ is bonded to five O2- atoms to form distorted corner-sharing UO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 2.20–2.29 Å. In the tenth U+3.17+ site, U+3.17+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.35–2.44 Å. In the eleventh U+3.17+ site, U+3.17+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.27–2.42 Å. In the twelfth U+3.17+ site, U+3.17+ is bonded to five O2- atoms to form distorted corner-sharing UO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 2.21–2.30 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the second O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the third O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fourth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fifth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the sixth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of distorted edge and corner-sharing OU4 tetrahedra. In the seventh O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the eighth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the ninth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of distorted edge and corner-sharing OU4 tetrahedra. In the tenth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the eleventh O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the twelfth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-684907
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; U12O19; O-U
OSTI Identifier:
1284034
DOI:
10.17188/1284034

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on U12O19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284034.
Persson, Kristin, & Project, Materials. Materials Data on U12O19 by Materials Project. United States. doi:10.17188/1284034.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on U12O19 by Materials Project". United States. doi:10.17188/1284034. https://www.osti.gov/servlets/purl/1284034. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1284034,
title = {Materials Data on U12O19 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {U12O19 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twelve inequivalent U+3.17+ sites. In the first U+3.17+ site, U+3.17+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.28–2.41 Å. In the second U+3.17+ site, U+3.17+ is bonded to five O2- atoms to form distorted corner-sharing UO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 2.21–2.29 Å. In the third U+3.17+ site, U+3.17+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.35–2.50 Å. In the fourth U+3.17+ site, U+3.17+ is bonded to five O2- atoms to form distorted corner-sharing UO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 2.23–2.29 Å. In the fifth U+3.17+ site, U+3.17+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.28–2.41 Å. In the sixth U+3.17+ site, U+3.17+ is bonded to five O2- atoms to form distorted corner-sharing UO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 2.20–2.29 Å. In the seventh U+3.17+ site, U+3.17+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.28–2.42 Å. In the eighth U+3.17+ site, U+3.17+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.35–2.51 Å. In the ninth U+3.17+ site, U+3.17+ is bonded to five O2- atoms to form distorted corner-sharing UO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 2.20–2.29 Å. In the tenth U+3.17+ site, U+3.17+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.35–2.44 Å. In the eleventh U+3.17+ site, U+3.17+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.27–2.42 Å. In the twelfth U+3.17+ site, U+3.17+ is bonded to five O2- atoms to form distorted corner-sharing UO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 2.21–2.30 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the second O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the third O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fourth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fifth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the sixth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of distorted edge and corner-sharing OU4 tetrahedra. In the seventh O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the eighth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the ninth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of distorted edge and corner-sharing OU4 tetrahedra. In the tenth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the eleventh O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the twelfth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra.},
doi = {10.17188/1284034},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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