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Title: Materials Data on ThU8O18 by Materials Project

Abstract

U8ThO18 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.34–2.36 Å. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.34–2.37 Å. In the third U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.37 Å. In the fourth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.34–2.37 Å. Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Th–O bond lengths are 2.40 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the second O2- site, O2- is bonded to four U4+ atoms to form amore » mixture of edge and corner-sharing OU4 tetrahedra. In the third O2- site, O2- is bonded to three U4+ and one Th4+ atom to form a mixture of edge and corner-sharing OThU3 tetrahedra. In the fourth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fifth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the sixth O2- site, O2- is bonded to three U4+ and one Th4+ atom to form a mixture of edge and corner-sharing OThU3 tetrahedra. In the seventh O2- site, O2- is bonded to three U4+ and one Th4+ atom to form a mixture of edge and corner-sharing OThU3 tetrahedra. In the eighth O2- site, O2- is bonded to three U4+ and one Th4+ atom to form OThU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OThU3 tetrahedra. In the ninth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-760467
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; ThU8O18; O-Th-U
OSTI Identifier:
1291644
DOI:
https://doi.org/10.17188/1291644

Citation Formats

The Materials Project. Materials Data on ThU8O18 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291644.
The Materials Project. Materials Data on ThU8O18 by Materials Project. United States. doi:https://doi.org/10.17188/1291644
The Materials Project. 2020. "Materials Data on ThU8O18 by Materials Project". United States. doi:https://doi.org/10.17188/1291644. https://www.osti.gov/servlets/purl/1291644. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1291644,
title = {Materials Data on ThU8O18 by Materials Project},
author = {The Materials Project},
abstractNote = {U8ThO18 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.34–2.36 Å. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.34–2.37 Å. In the third U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.37 Å. In the fourth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.34–2.37 Å. Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Th–O bond lengths are 2.40 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the second O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the third O2- site, O2- is bonded to three U4+ and one Th4+ atom to form a mixture of edge and corner-sharing OThU3 tetrahedra. In the fourth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fifth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the sixth O2- site, O2- is bonded to three U4+ and one Th4+ atom to form a mixture of edge and corner-sharing OThU3 tetrahedra. In the seventh O2- site, O2- is bonded to three U4+ and one Th4+ atom to form a mixture of edge and corner-sharing OThU3 tetrahedra. In the eighth O2- site, O2- is bonded to three U4+ and one Th4+ atom to form OThU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OThU3 tetrahedra. In the ninth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra.},
doi = {10.17188/1291644},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}