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Title: Materials Data on Mg23Al30 by Materials Project

Abstract

Mg23Al30 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and seven Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.26 Å. There are a spread of Mg–Al bond distances ranging from 2.84–3.21 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to five Mg and nine Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.27 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to four Mg and eleven Al atoms. Both Mg–Mg bond lengths are 3.29 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.27 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Al atoms. The Mg–Mg bond length is 3.34 Å. There are a spread of Mg–Al bond distances ranging from 3.11–3.25 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry tomore » three equivalent Mg and six Al atoms. There are three shorter (2.88 Å) and three longer (2.99 Å) Mg–Al bond lengths. In the sixth Mg site, Mg is bonded to six equivalent Mg and six equivalent Al atoms to form distorted MgMg6Al6 cuboctahedra that share corners with eighteen AlMg6Al6 cuboctahedra and faces with six equivalent AlMg7Al5 cuboctahedra. All Mg–Al bond lengths are 3.24 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded to seven Mg and five Al atoms to form distorted AlMg7Al5 cuboctahedra that share corners with two equivalent MgMg6Al6 cuboctahedra, corners with eight AlMg7Al5 cuboctahedra, edges with two equivalent AlMg7Al5 cuboctahedra, and faces with nine AlMg7Al5 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–2.92 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.73 Å) and one longer (2.76 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to six Mg and five Al atoms. There are one shorter (2.65 Å) and two longer (2.77 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to seven Mg and five Al atoms to form distorted AlMg7Al5 cuboctahedra that share corners with eight AlMg7Al5 cuboctahedra, edges with five equivalent AlMg7Al5 cuboctahedra, a faceface with one MgMg6Al6 cuboctahedra, and faces with eight AlMg7Al5 cuboctahedra. There are one shorter (2.77 Å) and one longer (2.78 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to six Mg and six Al atoms to form AlMg6Al6 cuboctahedra that share a cornercorner with one MgMg6Al6 cuboctahedra, corners with eight AlMg7Al5 cuboctahedra, an edgeedge with one AlMg6Al6 cuboctahedra, and faces with eleven AlMg7Al5 cuboctahedra. Both Al–Al bond lengths are 2.65 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-17659
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; Mg23Al30; Al-Mg
OSTI Identifier:
1192609
DOI:
https://doi.org/10.17188/1192609

Citation Formats

The Materials Project. Materials Data on Mg23Al30 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1192609.
The Materials Project. Materials Data on Mg23Al30 by Materials Project. United States. doi:https://doi.org/10.17188/1192609
The Materials Project. 2017. "Materials Data on Mg23Al30 by Materials Project". United States. doi:https://doi.org/10.17188/1192609. https://www.osti.gov/servlets/purl/1192609. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1192609,
title = {Materials Data on Mg23Al30 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg23Al30 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and seven Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.26 Å. There are a spread of Mg–Al bond distances ranging from 2.84–3.21 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to five Mg and nine Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.27 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to four Mg and eleven Al atoms. Both Mg–Mg bond lengths are 3.29 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.27 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Al atoms. The Mg–Mg bond length is 3.34 Å. There are a spread of Mg–Al bond distances ranging from 3.11–3.25 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to three equivalent Mg and six Al atoms. There are three shorter (2.88 Å) and three longer (2.99 Å) Mg–Al bond lengths. In the sixth Mg site, Mg is bonded to six equivalent Mg and six equivalent Al atoms to form distorted MgMg6Al6 cuboctahedra that share corners with eighteen AlMg6Al6 cuboctahedra and faces with six equivalent AlMg7Al5 cuboctahedra. All Mg–Al bond lengths are 3.24 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded to seven Mg and five Al atoms to form distorted AlMg7Al5 cuboctahedra that share corners with two equivalent MgMg6Al6 cuboctahedra, corners with eight AlMg7Al5 cuboctahedra, edges with two equivalent AlMg7Al5 cuboctahedra, and faces with nine AlMg7Al5 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–2.92 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.73 Å) and one longer (2.76 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to six Mg and five Al atoms. There are one shorter (2.65 Å) and two longer (2.77 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to seven Mg and five Al atoms to form distorted AlMg7Al5 cuboctahedra that share corners with eight AlMg7Al5 cuboctahedra, edges with five equivalent AlMg7Al5 cuboctahedra, a faceface with one MgMg6Al6 cuboctahedra, and faces with eight AlMg7Al5 cuboctahedra. There are one shorter (2.77 Å) and one longer (2.78 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to six Mg and six Al atoms to form AlMg6Al6 cuboctahedra that share a cornercorner with one MgMg6Al6 cuboctahedra, corners with eight AlMg7Al5 cuboctahedra, an edgeedge with one AlMg6Al6 cuboctahedra, and faces with eleven AlMg7Al5 cuboctahedra. Both Al–Al bond lengths are 2.65 Å.},
doi = {10.17188/1192609},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}