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Title: Materials Data on LaAlCu4 by Materials Project

Abstract

LaCu4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Al atoms. There are three shorter (3.08 Å) and twelve longer (3.34 Å) La–Cu bond lengths. All La–Al bond lengths are 3.08 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent La, six equivalent Cu, and three equivalent Al atoms to form distorted CuLa3Al3Cu6 cuboctahedra that share corners with twelve equivalent CuLa4Al2Cu6 cuboctahedra, edges with six equivalent CuLa3Al3Cu6 cuboctahedra, and faces with twenty CuLa3Al3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.53 Å. All Cu–Al bond lengths are 3.08 Å. In the second Cu site, Cu is bonded to four equivalent La, six Cu, and two equivalent Al atoms to form distorted CuLa4Al2Cu6 cuboctahedra that share corners with twenty CuLa3Al3Cu6 cuboctahedra, edges with ten equivalent CuLa4Al2Cu6 cuboctahedra, and faces with sixteen CuLa3Al3Cu6 cuboctahedra. There are two shorter (2.65 Å) and two longer (2.68 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.54 Å. Al is bonded in a 12-coordinate geometry to three equivalent La and nine Cu atoms.

Authors:
Publication Date:
Other Number(s):
mp-1222921
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; LaAlCu4; Al-Cu-La
OSTI Identifier:
1740200
DOI:
https://doi.org/10.17188/1740200

Citation Formats

The Materials Project. Materials Data on LaAlCu4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740200.
The Materials Project. Materials Data on LaAlCu4 by Materials Project. United States. doi:https://doi.org/10.17188/1740200
The Materials Project. 2020. "Materials Data on LaAlCu4 by Materials Project". United States. doi:https://doi.org/10.17188/1740200. https://www.osti.gov/servlets/purl/1740200. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1740200,
title = {Materials Data on LaAlCu4 by Materials Project},
author = {The Materials Project},
abstractNote = {LaCu4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Al atoms. There are three shorter (3.08 Å) and twelve longer (3.34 Å) La–Cu bond lengths. All La–Al bond lengths are 3.08 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent La, six equivalent Cu, and three equivalent Al atoms to form distorted CuLa3Al3Cu6 cuboctahedra that share corners with twelve equivalent CuLa4Al2Cu6 cuboctahedra, edges with six equivalent CuLa3Al3Cu6 cuboctahedra, and faces with twenty CuLa3Al3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.53 Å. All Cu–Al bond lengths are 3.08 Å. In the second Cu site, Cu is bonded to four equivalent La, six Cu, and two equivalent Al atoms to form distorted CuLa4Al2Cu6 cuboctahedra that share corners with twenty CuLa3Al3Cu6 cuboctahedra, edges with ten equivalent CuLa4Al2Cu6 cuboctahedra, and faces with sixteen CuLa3Al3Cu6 cuboctahedra. There are two shorter (2.65 Å) and two longer (2.68 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.54 Å. Al is bonded in a 12-coordinate geometry to three equivalent La and nine Cu atoms.},
doi = {10.17188/1740200},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}