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Title: Materials Data on Mg11(Al2Cu)6 by Materials Project

Abstract

Mg11(CuAl2)6 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Mg–Mg bond lengths are 2.93 Å. All Mg–Al bond lengths are 3.19 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four equivalent Cu and six Al atoms. There are two shorter (2.91 Å) and two longer (2.98 Å) Mg–Cu bond lengths. There are two shorter (2.99 Å) and four longer (3.13 Å) Mg–Al bond lengths. In the third Mg site, Mg is bonded in a 3-coordinate geometry to one Mg, three equivalent Cu, and six equivalent Al atoms. The Mg–Mg bond length is 3.26 Å. All Mg–Cu bond lengths are 2.76 Å. All Mg–Al bond lengths are 3.12 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Mg–Al bond lengths are 3.12 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to two Mg and six equivalent Al atoms. The Mg–Mg bond length is 2.84 Å.more » All Mg–Al bond lengths are 3.00 Å. Cu is bonded in a 9-coordinate geometry to five Mg and four Al atoms. There are a spread of Cu–Al bond distances ranging from 2.43–2.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to five Mg, three equivalent Cu, and three equivalent Al atoms. There are one shorter (2.65 Å) and two longer (2.66 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted single-bond geometry to seven Mg and one Cu atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1200279
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; Mg11(Al2Cu)6; Al-Cu-Mg
OSTI Identifier:
1744160
DOI:
https://doi.org/10.17188/1744160

Citation Formats

The Materials Project. Materials Data on Mg11(Al2Cu)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744160.
The Materials Project. Materials Data on Mg11(Al2Cu)6 by Materials Project. United States. doi:https://doi.org/10.17188/1744160
The Materials Project. 2020. "Materials Data on Mg11(Al2Cu)6 by Materials Project". United States. doi:https://doi.org/10.17188/1744160. https://www.osti.gov/servlets/purl/1744160. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1744160,
title = {Materials Data on Mg11(Al2Cu)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg11(CuAl2)6 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Mg–Mg bond lengths are 2.93 Å. All Mg–Al bond lengths are 3.19 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four equivalent Cu and six Al atoms. There are two shorter (2.91 Å) and two longer (2.98 Å) Mg–Cu bond lengths. There are two shorter (2.99 Å) and four longer (3.13 Å) Mg–Al bond lengths. In the third Mg site, Mg is bonded in a 3-coordinate geometry to one Mg, three equivalent Cu, and six equivalent Al atoms. The Mg–Mg bond length is 3.26 Å. All Mg–Cu bond lengths are 2.76 Å. All Mg–Al bond lengths are 3.12 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Mg–Al bond lengths are 3.12 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to two Mg and six equivalent Al atoms. The Mg–Mg bond length is 2.84 Å. All Mg–Al bond lengths are 3.00 Å. Cu is bonded in a 9-coordinate geometry to five Mg and four Al atoms. There are a spread of Cu–Al bond distances ranging from 2.43–2.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to five Mg, three equivalent Cu, and three equivalent Al atoms. There are one shorter (2.65 Å) and two longer (2.66 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted single-bond geometry to seven Mg and one Cu atom.},
doi = {10.17188/1744160},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}