Materials Data on Mg16UAl12 by Materials Project

Abstract

Mg16UAl12 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 3.04–3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.20 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, one U, and six equivalent Al atoms. The Mg–U bond length is 3.28 Å. All Mg–Al bond lengths are 3.15 Å. U is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All U–Al bond lengths are 3.18 Å. Al is bonded in a 11-coordinate geometry to seven Mg, one U, and three equivalent Al atoms. There are one shorter (2.68 Å) and two longer (2.74 Å) Al–Al bond lengths.