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Title: Materials Data on ThURe4 by Materials Project

Abstract

UThRe4 is Hexagonal Laves-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to three equivalent U, one Th, and twelve Re atoms. All U–U bond lengths are 3.33 Å. The U–Th bond length is 3.30 Å. There are a spread of U–Re bond distances ranging from 3.12–3.20 Å. Th is bonded in a 12-coordinate geometry to one U, three equivalent Th, and twelve Re atoms. There are one shorter (3.36 Å) and two longer (3.37 Å) Th–Th bond lengths. There are a spread of Th–Re bond distances ranging from 3.19–3.24 Å. There are four inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Th and six Re atoms to form ReTh6Re6 cuboctahedra that share corners with twelve ReTh3U3Re6 cuboctahedra, edges with six equivalent ReTh6Re6 cuboctahedra, and faces with twenty ReU6Re6 cuboctahedra. There are two shorter (2.77 Å) and four longer (2.78 Å) Re–Re bond lengths. In the second Re site, Re is bonded to six equivalent U and six Re atoms to form ReU6Re6 cuboctahedra that share corners with twelve ReTh3U3Re6 cuboctahedra, edges with six equivalent ReU6Re6 cuboctahedra, and faces with twenty ReTh6Re6more » cuboctahedra. There are four shorter (2.70 Å) and two longer (2.71 Å) Re–Re bond lengths. In the third Re site, Re is bonded to three equivalent U, three equivalent Th, and six Re atoms to form ReTh3U3Re6 cuboctahedra that share corners with eighteen ReTh6Re6 cuboctahedra, edges with six equivalent ReTh3U3Re6 cuboctahedra, and faces with eighteen ReTh6Re6 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.66–2.80 Å. In the fourth Re site, Re is bonded to three equivalent U, three equivalent Th, and six Re atoms to form ReTh3U3Re6 cuboctahedra that share corners with eighteen ReTh6Re6 cuboctahedra, edges with six equivalent ReTh3U3Re6 cuboctahedra, and faces with eighteen ReTh6Re6 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1217394
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; ThURe4; Re-Th-U
OSTI Identifier:
1676832
DOI:
https://doi.org/10.17188/1676832

Citation Formats

The Materials Project. Materials Data on ThURe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676832.
The Materials Project. Materials Data on ThURe4 by Materials Project. United States. doi:https://doi.org/10.17188/1676832
The Materials Project. 2020. "Materials Data on ThURe4 by Materials Project". United States. doi:https://doi.org/10.17188/1676832. https://www.osti.gov/servlets/purl/1676832. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1676832,
title = {Materials Data on ThURe4 by Materials Project},
author = {The Materials Project},
abstractNote = {UThRe4 is Hexagonal Laves-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to three equivalent U, one Th, and twelve Re atoms. All U–U bond lengths are 3.33 Å. The U–Th bond length is 3.30 Å. There are a spread of U–Re bond distances ranging from 3.12–3.20 Å. Th is bonded in a 12-coordinate geometry to one U, three equivalent Th, and twelve Re atoms. There are one shorter (3.36 Å) and two longer (3.37 Å) Th–Th bond lengths. There are a spread of Th–Re bond distances ranging from 3.19–3.24 Å. There are four inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Th and six Re atoms to form ReTh6Re6 cuboctahedra that share corners with twelve ReTh3U3Re6 cuboctahedra, edges with six equivalent ReTh6Re6 cuboctahedra, and faces with twenty ReU6Re6 cuboctahedra. There are two shorter (2.77 Å) and four longer (2.78 Å) Re–Re bond lengths. In the second Re site, Re is bonded to six equivalent U and six Re atoms to form ReU6Re6 cuboctahedra that share corners with twelve ReTh3U3Re6 cuboctahedra, edges with six equivalent ReU6Re6 cuboctahedra, and faces with twenty ReTh6Re6 cuboctahedra. There are four shorter (2.70 Å) and two longer (2.71 Å) Re–Re bond lengths. In the third Re site, Re is bonded to three equivalent U, three equivalent Th, and six Re atoms to form ReTh3U3Re6 cuboctahedra that share corners with eighteen ReTh6Re6 cuboctahedra, edges with six equivalent ReTh3U3Re6 cuboctahedra, and faces with eighteen ReTh6Re6 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.66–2.80 Å. In the fourth Re site, Re is bonded to three equivalent U, three equivalent Th, and six Re atoms to form ReTh3U3Re6 cuboctahedra that share corners with eighteen ReTh6Re6 cuboctahedra, edges with six equivalent ReTh3U3Re6 cuboctahedra, and faces with eighteen ReTh6Re6 cuboctahedra.},
doi = {10.17188/1676832},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}