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Title: Materials Data on Li(Mg4Al3)4 by Materials Project

Abstract

Li(Mg4Al3)4 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Li–Mg bond distances ranging from 2.98–3.14 Å. There are a spread of Li–Al bond distances ranging from 2.87–3.22 Å. There are ten inequivalent Mg sites. In the first 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 3.05–3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.18 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to one Li, three Mg, and six Al atoms. There are two shorter (3.05 Å) and one longer (3.18 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.07–3.17 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Al atoms. There are two shorter (3.13 Å) and one longer (3.15 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.18–3.22 Å. In the fourth Mg site,more » Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.03 Å. There are four shorter (3.08 Å) and two longer (3.09 Å) Mg–Al bond lengths. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Li, six Mg, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.19 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 one Li, six Mg, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.19 Å. In the seventh 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 3.13–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.19 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.07–3.12 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to one Li, six Mg, and five Al atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.17 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 2.90–3.16 Å. There are seven 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 (2.70 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 one Li, seven Mg, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.76 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to one Li, seven Mg, and three Al atoms. There are one shorter (2.70 Å) and one longer (2.73 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.76 Å. 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 2.75 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to one Li, seven Mg, and three Al atoms. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-973924
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; Li(Mg4Al3)4; Al-Li-Mg
OSTI Identifier:
1314323
DOI:
https://doi.org/10.17188/1314323

Citation Formats

The Materials Project. Materials Data on Li(Mg4Al3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1314323.
The Materials Project. Materials Data on Li(Mg4Al3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1314323
The Materials Project. 2020. "Materials Data on Li(Mg4Al3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1314323. https://www.osti.gov/servlets/purl/1314323. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1314323,
title = {Materials Data on Li(Mg4Al3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li(Mg4Al3)4 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Li–Mg bond distances ranging from 2.98–3.14 Å. There are a spread of Li–Al bond distances ranging from 2.87–3.22 Å. There are ten inequivalent Mg sites. In the first 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 3.05–3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.18 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to one Li, three Mg, and six Al atoms. There are two shorter (3.05 Å) and one longer (3.18 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.07–3.17 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Al atoms. There are two shorter (3.13 Å) and one longer (3.15 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.18–3.22 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.03 Å. There are four shorter (3.08 Å) and two longer (3.09 Å) Mg–Al bond lengths. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Li, six Mg, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.19 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 one Li, six Mg, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.19 Å. In the seventh 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 3.13–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.19 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.07–3.12 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to one Li, six Mg, and five Al atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.17 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 2.90–3.16 Å. There are seven 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 (2.70 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 one Li, seven Mg, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.76 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to one Li, seven Mg, and three Al atoms. There are one shorter (2.70 Å) and one longer (2.73 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.76 Å. 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 2.75 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to one Li, seven Mg, and three Al atoms. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.},
doi = {10.17188/1314323},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}