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Title: Materials Data on ZrUO4 by Materials Project

Abstract

UO2ZrO2 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.32 Å) and two longer (2.35 Å) U–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.22 Å) and six longer (2.28 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent U4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OZrU3 tetrahedra. In the second O2- site, O2- is bonded to one U4+ and three equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr3U tetrahedra.

Authors:
Publication Date:
Other Number(s):
mp-1215173
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; ZrUO4; O-U-Zr
OSTI Identifier:
1682837
DOI:
https://doi.org/10.17188/1682837

Citation Formats

The Materials Project. Materials Data on ZrUO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1682837.
The Materials Project. Materials Data on ZrUO4 by Materials Project. United States. doi:https://doi.org/10.17188/1682837
The Materials Project. 2020. "Materials Data on ZrUO4 by Materials Project". United States. doi:https://doi.org/10.17188/1682837. https://www.osti.gov/servlets/purl/1682837. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1682837,
title = {Materials Data on ZrUO4 by Materials Project},
author = {The Materials Project},
abstractNote = {UO2ZrO2 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.32 Å) and two longer (2.35 Å) U–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.22 Å) and six longer (2.28 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent U4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OZrU3 tetrahedra. In the second O2- site, O2- is bonded to one U4+ and three equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr3U tetrahedra.},
doi = {10.17188/1682837},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}