Materials Data on Mg16Al12I by Materials Project

Abstract

Mg16Al12I 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 1-coordinate geometry to three equivalent Mg, six equivalent Al, and one I atom. All Mg–Mg bond lengths are 3.06 Å. All Mg–Al bond lengths are 3.15 Å. The Mg–I bond length is 3.10 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are two shorter (3.15 Å) and four longer (3.22 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.89–3.13 Å. Al is bonded in a 11-coordinate geometry to seven Mg, three equivalent Al, and one I atom. All Al–Al bond lengths are 2.84 Å. The Al–I bond length is 3.33 Å. I is bonded in a distorted tetrahedral geometry to four equivalent Mg and twelve equivalent Al atoms.