Materials Data on Mg16Al13 by Materials Project

Abstract

Mg16Al13 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.18 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg and seven Al atoms. There are six shorter (3.10 Å) and one longer (3.14 Å) Mg–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three equivalent Al atoms. There are one shorter (2.71 Å) and two longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a tetrahedral geometry to four equivalent Mg atoms.