DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Mg16MnAl12 by Materials Project

Abstract

Mg16MnAl12 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg, one Mn, and twelve Al atoms. All Mg–Mg bond lengths are 3.12 Å. The Mg–Mn bond length is 2.79 Å. There are three shorter (3.14 Å) and nine longer (3.20 Å) Mg–Al bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.02 Å) and two longer (3.03 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.08–3.15 Å. In the third 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 3.04–3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.14 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Mn, and five Al atoms. There are two shorter (3.16 Å) and two longer (3.26 Å) Mg–Mg bond lengths. The Mg–Mn bond length is 3.07 Å. There aremore » a spread of Mg–Al bond distances ranging from 2.95–3.14 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.23 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.14 Å. Mn is bonded in a 10-coordinate geometry to four Mg and six equivalent Al atoms. All Mn–Al bond lengths are 2.84 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and two longer (2.77 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.79 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Mn, and three Al atoms. Both Al–Al bond lengths are 2.65 Å.« less

Publication Date:
Other Number(s):
mp-1185724
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; Mg16MnAl12; Al-Mg-Mn
OSTI Identifier:
1681421
DOI:
https://doi.org/10.17188/1681421

Citation Formats

The Materials Project. Materials Data on Mg16MnAl12 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1681421.
The Materials Project. Materials Data on Mg16MnAl12 by Materials Project. United States. doi:https://doi.org/10.17188/1681421
The Materials Project. 2019. "Materials Data on Mg16MnAl12 by Materials Project". United States. doi:https://doi.org/10.17188/1681421. https://www.osti.gov/servlets/purl/1681421. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1681421,
title = {Materials Data on Mg16MnAl12 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg16MnAl12 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg, one Mn, and twelve Al atoms. All Mg–Mg bond lengths are 3.12 Å. The Mg–Mn bond length is 2.79 Å. There are three shorter (3.14 Å) and nine longer (3.20 Å) Mg–Al bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.02 Å) and two longer (3.03 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.08–3.15 Å. In the third 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 3.04–3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.14 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Mn, and five Al atoms. There are two shorter (3.16 Å) and two longer (3.26 Å) Mg–Mg bond lengths. The Mg–Mn bond length is 3.07 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.14 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.23 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.14 Å. Mn is bonded in a 10-coordinate geometry to four Mg and six equivalent Al atoms. All Mn–Al bond lengths are 2.84 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and two longer (2.77 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.79 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Mn, and three Al atoms. Both Al–Al bond lengths are 2.65 Å.},
doi = {10.17188/1681421},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}