Materials Data on Mg16Al12Cl by Materials Project

Abstract

Mg16Al12Cl 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 3.15–3.23 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.07 Å. In the second Mg site, Mg is bonded in a distorted single-bond geometry to three equivalent Mg, six equivalent Al, and one Cl atom. All Mg–Al bond lengths are 3.02 Å. The Mg–Cl bond length is 2.75 Å. Al is bonded in a 10-coordinate geometry to seven Mg and three equivalent Al atoms. There are two shorter (2.84 Å) and one longer (2.85 Å) Al–Al bond lengths. Cl is bonded in a tetrahedral geometry to four equivalent Mg atoms.