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Title: Materials Data on ThU3Re8 by Materials Project

Abstract

U3ThRe8 is Frank-Kasper $$\mu$$ Phase-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to one U, three equivalent Th, and twelve Re atoms. The U–U bond length is 2.94 Å. There are one shorter (3.23 Å) and two longer (3.52 Å) U–Th bond lengths. There are a spread of U–Re bond distances ranging from 2.94–3.40 Å. In the second U site, U is bonded in a 8-coordinate geometry to one U, one Th, and twelve Re atoms. The U–U bond length is 3.08 Å. The U–Th bond length is 3.19 Å. There are a spread of U–Re bond distances ranging from 3.03–3.35 Å. In the third U site, U is bonded in a 8-coordinate geometry to two U and twelve Re atoms. There are a spread of U–Re bond distances ranging from 3.00–3.33 Å. Th is bonded in a 8-coordinate geometry to four U and twelve Re atoms. There are a spread of Th–Re bond distances ranging from 3.05–3.35 Å. There are six inequivalent Re sites. In the first Re site, Re is bonded to three equivalent U, three equivalent Th, and six Re atoms to form distorted ReTh3U3Re6 cuboctahedra that share corners with twelve ReTh2U4Re6 cuboctahedra, edges with six equivalent ReTh3U3Re6 cuboctahedra, and faces with twenty ReU6Re6 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.63–2.79 Å. In the second Re site, Re is bonded to six U and six Re atoms to form ReU6Re6 cuboctahedra that share corners with twelve ReTh2U4Re6 cuboctahedra, edges with six equivalent ReU6Re6 cuboctahedra, and faces with twenty ReTh3U3Re6 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.61–2.70 Å. In the third Re site, Re is bonded to four U, two equivalent Th, and six Re atoms to form ReTh2U4Re6 cuboctahedra that share corners with eighteen ReTh3U3Re6 cuboctahedra, edges with six ReTh2U4Re6 cuboctahedra, and faces with eighteen ReTh3U3Re6 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.73 Å) Re–Re bond lengths. In the fourth Re site, Re is bonded to five U, one Th, and six Re atoms to form ReThU5Re6 cuboctahedra that share corners with eighteen ReTh3U3Re6 cuboctahedra, edges with six ReTh2U4Re6 cuboctahedra, and faces with eighteen ReTh3U3Re6 cuboctahedra. There are two shorter (2.59 Å) and two longer (2.70 Å) Re–Re bond lengths. In the fifth Re site, Re is bonded to four U, two equivalent Th, and six Re atoms to form distorted ReTh2U4Re6 cuboctahedra that share corners with eighteen ReTh3U3Re6 cuboctahedra, edges with six ReThU5Re6 cuboctahedra, and faces with eighteen ReTh3U3Re6 cuboctahedra. There are one shorter (2.89 Å) and one longer (2.99 Å) Re–Re bond lengths. In the sixth Re site, Re is bonded to five U, one Th, and six Re atoms to form distorted ReThU5Re6 cuboctahedra that share corners with eighteen ReTh3U3Re6 cuboctahedra, edges with six ReTh2U4Re6 cuboctahedra, and faces with eighteen ReTh3U3Re6 cuboctahedra. There are one shorter (2.89 Å) and one longer (2.99 Å) Re–Re bond lengths.

Publication Date:
Other Number(s):
mp-1217531
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; ThU3Re8; Re-Th-U
OSTI Identifier:
1662529
DOI:
https://doi.org/10.17188/1662529

Citation Formats

The Materials Project. Materials Data on ThU3Re8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662529.
The Materials Project. Materials Data on ThU3Re8 by Materials Project. United States. doi:https://doi.org/10.17188/1662529
The Materials Project. 2020. "Materials Data on ThU3Re8 by Materials Project". United States. doi:https://doi.org/10.17188/1662529. https://www.osti.gov/servlets/purl/1662529. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1662529,
title = {Materials Data on ThU3Re8 by Materials Project},
author = {The Materials Project},
abstractNote = {U3ThRe8 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to one U, three equivalent Th, and twelve Re atoms. The U–U bond length is 2.94 Å. There are one shorter (3.23 Å) and two longer (3.52 Å) U–Th bond lengths. There are a spread of U–Re bond distances ranging from 2.94–3.40 Å. In the second U site, U is bonded in a 8-coordinate geometry to one U, one Th, and twelve Re atoms. The U–U bond length is 3.08 Å. The U–Th bond length is 3.19 Å. There are a spread of U–Re bond distances ranging from 3.03–3.35 Å. In the third U site, U is bonded in a 8-coordinate geometry to two U and twelve Re atoms. There are a spread of U–Re bond distances ranging from 3.00–3.33 Å. Th is bonded in a 8-coordinate geometry to four U and twelve Re atoms. There are a spread of Th–Re bond distances ranging from 3.05–3.35 Å. There are six inequivalent Re sites. In the first Re site, Re is bonded to three equivalent U, three equivalent Th, and six Re atoms to form distorted ReTh3U3Re6 cuboctahedra that share corners with twelve ReTh2U4Re6 cuboctahedra, edges with six equivalent ReTh3U3Re6 cuboctahedra, and faces with twenty ReU6Re6 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.63–2.79 Å. In the second Re site, Re is bonded to six U and six Re atoms to form ReU6Re6 cuboctahedra that share corners with twelve ReTh2U4Re6 cuboctahedra, edges with six equivalent ReU6Re6 cuboctahedra, and faces with twenty ReTh3U3Re6 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.61–2.70 Å. In the third Re site, Re is bonded to four U, two equivalent Th, and six Re atoms to form ReTh2U4Re6 cuboctahedra that share corners with eighteen ReTh3U3Re6 cuboctahedra, edges with six ReTh2U4Re6 cuboctahedra, and faces with eighteen ReTh3U3Re6 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.73 Å) Re–Re bond lengths. In the fourth Re site, Re is bonded to five U, one Th, and six Re atoms to form ReThU5Re6 cuboctahedra that share corners with eighteen ReTh3U3Re6 cuboctahedra, edges with six ReTh2U4Re6 cuboctahedra, and faces with eighteen ReTh3U3Re6 cuboctahedra. There are two shorter (2.59 Å) and two longer (2.70 Å) Re–Re bond lengths. In the fifth Re site, Re is bonded to four U, two equivalent Th, and six Re atoms to form distorted ReTh2U4Re6 cuboctahedra that share corners with eighteen ReTh3U3Re6 cuboctahedra, edges with six ReThU5Re6 cuboctahedra, and faces with eighteen ReTh3U3Re6 cuboctahedra. There are one shorter (2.89 Å) and one longer (2.99 Å) Re–Re bond lengths. In the sixth Re site, Re is bonded to five U, one Th, and six Re atoms to form distorted ReThU5Re6 cuboctahedra that share corners with eighteen ReTh3U3Re6 cuboctahedra, edges with six ReTh2U4Re6 cuboctahedra, and faces with eighteen ReTh3U3Re6 cuboctahedra. There are one shorter (2.89 Å) and one longer (2.99 Å) Re–Re bond lengths.},
doi = {10.17188/1662529},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}