DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on ThZr2U2O10 by Materials Project

Abstract

U2ThZr2O10 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two 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 2.33–2.35 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 2.33–2.43 Å. Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.36–2.51 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.29 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.30 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent U4+ and one Th4+ atom to form OThU3 tetrahedra that share corners withmore » sixteen OThU3 tetrahedra and edges with six OTh3U tetrahedra. In the second O2- site, O2- is bonded to one U4+ and three equivalent Zr4+ atoms to form OZr3U tetrahedra that share corners with sixteen OZr3U tetrahedra and edges with six OZr4 tetrahedra. In the third O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OThU3 tetrahedra and edges with six OZrU3 tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Th4+ and one Zr4+ atom to form OTh3Zr tetrahedra that share corners with sixteen OThU3 tetrahedra and edges with six OTh3U tetrahedra. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with sixteen OZr3U tetrahedra and edges with six OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to one U4+ and three equivalent Th4+ atoms to form OTh3U tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OTh3Zr tetrahedra. In the seventh O2- site, O2- is bonded to three equivalent U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZr3U tetrahedra. In the eighth O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OThU3 tetrahedra and edges with six OU4 tetrahedra. In the ninth O2- site, O2- is bonded to one Th4+ and three equivalent Zr4+ atoms to form OThZr3 tetrahedra that share corners with sixteen OThU3 tetrahedra and edges with six OTh3Zr tetrahedra. In the tenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1217365
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; ThZr2U2O10; O-Th-U-Zr
OSTI Identifier:
1749531
DOI:
https://doi.org/10.17188/1749531

Citation Formats

The Materials Project. Materials Data on ThZr2U2O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749531.
The Materials Project. Materials Data on ThZr2U2O10 by Materials Project. United States. doi:https://doi.org/10.17188/1749531
The Materials Project. 2020. "Materials Data on ThZr2U2O10 by Materials Project". United States. doi:https://doi.org/10.17188/1749531. https://www.osti.gov/servlets/purl/1749531. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1749531,
title = {Materials Data on ThZr2U2O10 by Materials Project},
author = {The Materials Project},
abstractNote = {U2ThZr2O10 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two 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 2.33–2.35 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 2.33–2.43 Å. Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.36–2.51 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.29 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.30 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent U4+ and one Th4+ atom to form OThU3 tetrahedra that share corners with sixteen OThU3 tetrahedra and edges with six OTh3U tetrahedra. In the second O2- site, O2- is bonded to one U4+ and three equivalent Zr4+ atoms to form OZr3U tetrahedra that share corners with sixteen OZr3U tetrahedra and edges with six OZr4 tetrahedra. In the third O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OThU3 tetrahedra and edges with six OZrU3 tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Th4+ and one Zr4+ atom to form OTh3Zr tetrahedra that share corners with sixteen OThU3 tetrahedra and edges with six OTh3U tetrahedra. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with sixteen OZr3U tetrahedra and edges with six OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to one U4+ and three equivalent Th4+ atoms to form OTh3U tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OTh3Zr tetrahedra. In the seventh O2- site, O2- is bonded to three equivalent U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZr3U tetrahedra. In the eighth O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OThU3 tetrahedra and edges with six OU4 tetrahedra. In the ninth O2- site, O2- is bonded to one Th4+ and three equivalent Zr4+ atoms to form OThZr3 tetrahedra that share corners with sixteen OThU3 tetrahedra and edges with six OTh3Zr tetrahedra. In the tenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.},
doi = {10.17188/1749531},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}