Materials Data on Mg16TaAl12 by Materials Project

Abstract

Mg16TaAl12 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 3.03–3.13 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.15 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, one Ta, and six equivalent Al atoms. The Mg–Ta bond length is 3.11 Å. All Mg–Al bond lengths are 3.05 Å. Ta is bonded in a 4-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Ta–Al bond lengths are 3.14 Å. Al is bonded in a 11-coordinate geometry to seven Mg, one Ta, and three equivalent Al atoms. There are one shorter (2.63 Å) and two longer (2.72 Å) Al–Al bond lengths.