Materials Data on Mg16BeAl12 by Materials Project

Abstract

Mg16BeAl12 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 Be, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.34 Å. The Mg–Be bond length is 3.06 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.11 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are one shorter (3.00 Å) and four longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.99–3.12 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are two shorter (3.03 Å) and one longer (3.12 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.16 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg, one Be, and twelve Al atoms. The Mg–Be bond length is 2.63 Å. There are a spread of Mg–Al bond distances ranging from 3.13–3.23 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.90–3.14 Å. Be is bonded in a distorted single-bond geometry to four Mg and six equivalent Al atoms. All Be–Al bond lengths are 2.78 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 (2.71 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 2.77 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Be, and three Al atoms. There are one shorter (2.63 Å) and one longer (2.65 Å) Al–Al bond lengths.