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Title: Materials Data on YThRe4 by Materials Project

Abstract

ThYRe4 is Cubic Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to three equivalent Th, one Y, and twelve Re atoms. All Th–Th bond lengths are 3.31 Å. The Th–Y bond length is 3.46 Å. There are a spread of Th–Re bond distances ranging from 3.17–3.30 Å. Y is bonded in a 12-coordinate geometry to one Th and twelve Re atoms. There are a spread of Y–Re bond distances ranging from 3.17–3.19 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Th and six equivalent Re atoms to form ReTh6Re6 cuboctahedra that share corners with twelve equivalent ReY3Th3Re6 cuboctahedra, edges with six equivalent ReTh6Re6 cuboctahedra, and faces with twenty ReY6Re6 cuboctahedra. All Re–Re bond lengths are 2.85 Å. In the second Re site, Re is bonded to six equivalent Y and six equivalent Re atoms to form ReY6Re6 cuboctahedra that share corners with twelve equivalent ReY3Th3Re6 cuboctahedra, edges with six equivalent ReY6Re6 cuboctahedra, and faces with twenty ReTh6Re6 cuboctahedra. All Re–Re bond lengths are 2.74 Å. In the third Re site, Re is bonded to three equivalent Th,more » three equivalent Y, and six Re atoms to form ReY3Th3Re6 cuboctahedra that share corners with eighteen ReTh6Re6 cuboctahedra, edges with six equivalent ReY3Th3Re6 cuboctahedra, and faces with eighteen ReTh6Re6 cuboctahedra. There are two shorter (2.65 Å) and two longer (2.76 Å) Re–Re bond lengths.« less

Publication Date:
Other Number(s):
mp-1216012
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; YThRe4; Re-Th-Y
OSTI Identifier:
1655972
DOI:
https://doi.org/10.17188/1655972

Citation Formats

The Materials Project. Materials Data on YThRe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1655972.
The Materials Project. Materials Data on YThRe4 by Materials Project. United States. doi:https://doi.org/10.17188/1655972
The Materials Project. 2020. "Materials Data on YThRe4 by Materials Project". United States. doi:https://doi.org/10.17188/1655972. https://www.osti.gov/servlets/purl/1655972. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1655972,
title = {Materials Data on YThRe4 by Materials Project},
author = {The Materials Project},
abstractNote = {ThYRe4 is Cubic Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to three equivalent Th, one Y, and twelve Re atoms. All Th–Th bond lengths are 3.31 Å. The Th–Y bond length is 3.46 Å. There are a spread of Th–Re bond distances ranging from 3.17–3.30 Å. Y is bonded in a 12-coordinate geometry to one Th and twelve Re atoms. There are a spread of Y–Re bond distances ranging from 3.17–3.19 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Th and six equivalent Re atoms to form ReTh6Re6 cuboctahedra that share corners with twelve equivalent ReY3Th3Re6 cuboctahedra, edges with six equivalent ReTh6Re6 cuboctahedra, and faces with twenty ReY6Re6 cuboctahedra. All Re–Re bond lengths are 2.85 Å. In the second Re site, Re is bonded to six equivalent Y and six equivalent Re atoms to form ReY6Re6 cuboctahedra that share corners with twelve equivalent ReY3Th3Re6 cuboctahedra, edges with six equivalent ReY6Re6 cuboctahedra, and faces with twenty ReTh6Re6 cuboctahedra. All Re–Re bond lengths are 2.74 Å. In the third Re site, Re is bonded to three equivalent Th, three equivalent Y, and six Re atoms to form ReY3Th3Re6 cuboctahedra that share corners with eighteen ReTh6Re6 cuboctahedra, edges with six equivalent ReY3Th3Re6 cuboctahedra, and faces with eighteen ReTh6Re6 cuboctahedra. There are two shorter (2.65 Å) and two longer (2.76 Å) Re–Re bond lengths.},
doi = {10.17188/1655972},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}