Materials Data on Mg16Al12Ga by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1757197· OSTI ID:1757197

Mg16GaAl12 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 12-coordinate geometry to six Mg, one Ga, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.22 Å. The Mg–Ga bond length is 3.02 Å. There are a spread of Mg–Al bond distances ranging from 2.96–3.14 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg, one Ga, and twelve Al atoms. All Mg–Mg bond lengths are 3.15 Å. The Mg–Ga bond length is 2.91 Å. There are a spread of Mg–Al bond distances ranging from 3.16–3.26 Å. In the third 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 (3.04 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.07–3.13 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (3.11 Å) and two longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.95–3.15 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 3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.13 Å. Ga is bonded in a 10-coordinate geometry to four Mg and six equivalent Al atoms. All Ga–Al bond lengths are 3.02 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 (2.68 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 2.75 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Ga, and three Al atoms. There are one shorter (2.72 Å) and one longer (2.76 Å) Al–Al bond lengths.

• 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: 1757197
• Report Number(s): mp-1185663
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Ga-Mg
Mg16Al12Ga
crystal structure