Materials Data on Mg16Al12Bi by Materials Project

Abstract

Mg16Al12Bi 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 10-coordinate geometry to three equivalent Mg, six equivalent Al, and one Bi atom. All Mg–Mg bond lengths are 3.03 Å. All Mg–Al bond lengths are 3.17 Å. The Mg–Bi bond length is 3.20 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 (3.20 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.89–3.15 Å. Al is bonded in a 11-coordinate geometry to seven Mg, three equivalent Al, and one Bi atom. There are one shorter (2.77 Å) and two longer (2.82 Å) Al–Al bond lengths. The Al–Bi bond length is 3.28 Å. Bi is bonded in a 4-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms.