Materials Data on LiMg17Al11 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1655531· OSTI ID:1655531

LiMg17Al11 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Li–Mg bond distances ranging from 2.93–3.21 Å. There are one shorter (2.71 Å) and two longer (2.76 Å) Li–Al bond lengths. There are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are three shorter (3.04 Å) and one longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.06–3.13 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to one Li, seven Mg, and four Al atoms. There are four shorter (3.14 Å) and two longer (3.15 Å) Mg–Mg bond lengths. There are two shorter (3.00 Å) and two longer (3.19 Å) Mg–Al bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to one Li, four Mg, and eleven Al atoms. There are two shorter (3.11 Å) and one longer (3.20 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.16–3.24 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are two shorter (3.04 Å) and one longer (3.07 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.08–3.11 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (3.12 Å) and four longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.91–3.21 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to one Li, seven Mg, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.21 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.18 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to one Li, seven Mg, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.23 Å. In the eighth 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 3.13–3.21 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.18 Å. In the ninth Mg site, Mg is bonded in a 10-coordinate geometry to one Li, four Mg, and five Al atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.06–3.13 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven 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 2.91–3.17 Å. In the eleventh 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 2.90–3.19 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to one Li, eight Mg, and two equivalent Al atoms. Both Al–Al bond lengths are 2.76 Å. In the second 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 2.68–2.75 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to one Li, eight Mg, and two Al atoms. There are one shorter (2.71 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 one shorter (2.70 Å) and one longer (2.73 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.78 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1655531
• Report Number(s): mp-1185468
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Li-Mg
LiMg17Al11
crystal structure