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Title: Materials Data on Th(Al2Cu)4 by Materials Project

Abstract

Th(CuAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Th–Cu bond lengths are 3.42 Å. There are four shorter (3.13 Å) and eight longer (3.23 Å) Th–Al bond lengths. Cu is bonded in a 12-coordinate geometry to two equivalent Th, two equivalent Cu, and eight Al atoms. Both Cu–Cu bond lengths are 2.56 Å. There are four shorter (2.59 Å) and four longer (2.73 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Th, four equivalent Cu, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.84 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Th, four equivalent Cu, and four equivalent Al atoms.

Publication Date:
Other Number(s):
mp-1104798
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; Th(Al2Cu)4; Al-Cu-Th
OSTI Identifier:
1684434
DOI:
https://doi.org/10.17188/1684434

Citation Formats

The Materials Project. Materials Data on Th(Al2Cu)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684434.
The Materials Project. Materials Data on Th(Al2Cu)4 by Materials Project. United States. doi:https://doi.org/10.17188/1684434
The Materials Project. 2020. "Materials Data on Th(Al2Cu)4 by Materials Project". United States. doi:https://doi.org/10.17188/1684434. https://www.osti.gov/servlets/purl/1684434. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1684434,
title = {Materials Data on Th(Al2Cu)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Th(CuAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Th–Cu bond lengths are 3.42 Å. There are four shorter (3.13 Å) and eight longer (3.23 Å) Th–Al bond lengths. Cu is bonded in a 12-coordinate geometry to two equivalent Th, two equivalent Cu, and eight Al atoms. Both Cu–Cu bond lengths are 2.56 Å. There are four shorter (2.59 Å) and four longer (2.73 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Th, four equivalent Cu, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.84 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Th, four equivalent Cu, and four equivalent Al atoms.},
doi = {10.17188/1684434},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}