Materials Data on Mg16Al12Tl by Materials Project

Abstract

Mg16TlAl12 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, one Tl, and six equivalent Al atoms. All Mg–Mg bond lengths are 3.05 Å. The Mg–Tl bond length is 3.17 Å. All Mg–Al bond lengths are 3.15 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 (3.18 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.88–3.16 Å. Tl is bonded in a distorted tetrahedral geometry to four equivalent Mg and twelve equivalent Al atoms. All Tl–Al bond lengths are 3.27 Å. Al is bonded in a 11-coordinate geometry to seven Mg, one Tl, and three equivalent Al atoms. There are one shorter (2.76 Å) and two longer (2.81 Å) Al–Al bond lengths.