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Title: Materials Data on Mg16Al12Ga by Materials Project

Abstract

Mg16GaAl12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to four Mg, one Ga, and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.14 Å. The Mg–Ga bond length is 3.37 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.13 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.14 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, one Ga, and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.42 Å. The Mg–Ga bond length is 2.99 Å. There are a spread of Mg–Al bond distances ranging from 3.04–3.22 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Al atoms. Both Mg–Mg bond lengths are 3.18 Å. There are a spread of Mg–Al bond distances rangingmore » from 3.17–3.22 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Ga, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.20 Å. The Mg–Ga bond length is 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.15 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.18 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Ga, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.21 Å. The Mg–Ga bond length is 3.06 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.14 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.11 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Ga, and five Al atoms. The Mg–Mg bond length is 3.15 Å. The Mg–Ga bond length is 3.13 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.24 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.90–3.13 Å. Ga is bonded in a 10-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.80 Å) and two longer (2.88 Å) Ga–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.71 Å) and two longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Ga, and three Al atoms. Both Al–Al bond lengths are 2.74 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.72 Å) and two longer (2.75 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Ga, and three Al atoms. There are one shorter (2.69 Å) and one longer (2.76 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.74 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.70 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.76 Å.« less

Publication Date:
Other Number(s):
mp-1185664
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; Mg16Al12Ga; Al-Ga-Mg
OSTI Identifier:
1751257
DOI:
https://doi.org/10.17188/1751257

Citation Formats

The Materials Project. Materials Data on Mg16Al12Ga by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751257.
The Materials Project. Materials Data on Mg16Al12Ga by Materials Project. United States. doi:https://doi.org/10.17188/1751257
The Materials Project. 2020. "Materials Data on Mg16Al12Ga by Materials Project". United States. doi:https://doi.org/10.17188/1751257. https://www.osti.gov/servlets/purl/1751257. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1751257,
title = {Materials Data on Mg16Al12Ga by Materials Project},
author = {The Materials Project},
abstractNote = {Mg16GaAl12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to four Mg, one Ga, and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.14 Å. The Mg–Ga bond length is 3.37 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.13 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.14 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, one Ga, and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.42 Å. The Mg–Ga bond length is 2.99 Å. There are a spread of Mg–Al bond distances ranging from 3.04–3.22 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Al atoms. Both Mg–Mg bond lengths are 3.18 Å. There are a spread of Mg–Al bond distances ranging from 3.17–3.22 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Ga, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.20 Å. The Mg–Ga bond length is 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.15 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.18 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Ga, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.21 Å. The Mg–Ga bond length is 3.06 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.14 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.11 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Ga, and five Al atoms. The Mg–Mg bond length is 3.15 Å. The Mg–Ga bond length is 3.13 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.24 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.90–3.13 Å. Ga is bonded in a 10-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.80 Å) and two longer (2.88 Å) Ga–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.71 Å) and two longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Ga, and three Al atoms. Both Al–Al bond lengths are 2.74 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.72 Å) and two longer (2.75 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Ga, and three Al atoms. There are one shorter (2.69 Å) and one longer (2.76 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.74 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.70 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.76 Å.},
doi = {10.17188/1751257},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}