Materials Data on Mg16TiAl12 by Materials Project

Abstract

Mg16TiAl12 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 Ti, and six equivalent Al atoms. All Mg–Mg bond lengths are 3.04 Å. The Mg–Ti bond length is 3.11 Å. All Mg–Al bond lengths are 3.06 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 (3.10 Å) and four longer (3.14 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.90–3.16 Å. Ti is bonded in a 4-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Ti–Al bond lengths are 3.16 Å. Al is bonded in a 11-coordinate geometry to seven Mg, one Ti, and three equivalent Al atoms. There are one shorter (2.65 Å) and two longer (2.73 Å) Al–Al bond lengths.