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Title: Materials Data on ZrU4O10 by Materials Project

Abstract

U4ZrO10 is Fluorite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.32 Å) and six longer (2.34 Å) U–O bond lengths. 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 2.34–2.36 Å. In the third U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are five shorter (2.34 Å) and three longer (2.35 Å) U–O bond lengths. 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 2.30–2.36 Å. In the fifth 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 2.32–2.37 Å. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.25–2.30 Å. There are ten inequivalent O2-more » sites. In the first O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the second O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the third O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OZrU3 tetrahedra and edges with six OU4 tetrahedra. In the fourth O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form OZr2U2 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the fifth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the sixth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form a mixture of corner and edge-sharing OZrU3 tetrahedra. In the seventh O2- site, O2- is bonded to four U4+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the eighth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the ninth O2- site, O2- is bonded to four U4+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the tenth O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr2U2 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1101294
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; ZrU4O10; O-U-Zr
OSTI Identifier:
1758073
DOI:
https://doi.org/10.17188/1758073

Citation Formats

The Materials Project. Materials Data on ZrU4O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758073.
The Materials Project. Materials Data on ZrU4O10 by Materials Project. United States. doi:https://doi.org/10.17188/1758073
The Materials Project. 2020. "Materials Data on ZrU4O10 by Materials Project". United States. doi:https://doi.org/10.17188/1758073. https://www.osti.gov/servlets/purl/1758073. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758073,
title = {Materials Data on ZrU4O10 by Materials Project},
author = {The Materials Project},
abstractNote = {U4ZrO10 is Fluorite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.32 Å) and six longer (2.34 Å) U–O bond lengths. 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 2.34–2.36 Å. In the third U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are five shorter (2.34 Å) and three longer (2.35 Å) U–O bond lengths. 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 2.30–2.36 Å. In the fifth 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 2.32–2.37 Å. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.25–2.30 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the second O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the third O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OZrU3 tetrahedra and edges with six OU4 tetrahedra. In the fourth O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form OZr2U2 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the fifth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the sixth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form a mixture of corner and edge-sharing OZrU3 tetrahedra. In the seventh O2- site, O2- is bonded to four U4+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the eighth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the ninth O2- site, O2- is bonded to four U4+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the tenth O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr2U2 tetrahedra.},
doi = {10.17188/1758073},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}