Materials Data on Mg16Al12O by Materials Project

Abstract

Mg16Al12O 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 single-bond geometry to two equivalent Mg, five Al, and one O atom. Both Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Al bond distances ranging from 2.99–3.37 Å. The Mg–O bond length is 2.03 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to three Mg and six Al atoms. There are one shorter (3.01 Å) and two longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.93–3.18 Å. In the third 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 (3.14 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.99–3.18 Å. In the fourth Mg site, Mg is bonded in a single-bond geometry to six equivalent Al and one O atom. All Mg–Al bond lengths are 2.85 Å. The Mg–O bond length is 1.99 Å. In the fifth Mg site, Mg is bonded in a 11-coordinate geometry to three Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.85–3.01 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.72 Å) and two longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. Both Al–Al bond lengths are 2.83 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.80 Å) and one longer (2.87 Å) Al–Al bond lengths. O is bonded in a tetrahedral geometry to four Mg atoms.