Materials Data on Mg13Al16 by Materials Project

Abstract

Mg13Al16 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 six equivalent Mg and six Al atoms. There are two shorter (3.11 Å) and four longer (3.14 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.90–3.11 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.10 Å) and twelve longer (3.17 Å) Mg–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to six Mg and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–3.06 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to four Mg and six equivalent Al atoms.