Materials Data on La6Mg22Al by Materials Project

Abstract

La6Mg22Al crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to six Mg, three equivalent La, and one Al atom. All Mg–Mg bond lengths are 3.19 Å. All Mg–La bond lengths are 3.48 Å. The Mg–Al bond length is 3.06 Å. In the second Mg site, Mg is bonded in a distorted q6 geometry to nine Mg and three equivalent La atoms. There are three shorter (2.98 Å) and three longer (3.25 Å) Mg–Mg bond lengths. All Mg–La bond lengths are 3.58 Å. In the third Mg site, Mg is bonded to eight Mg and four equivalent La atoms to form a mixture of corner and face-sharing MgLa4Mg8 cuboctahedra. All Mg–La bond lengths are 3.68 Å. La is bonded in a 12-coordinate geometry to twelve Mg atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.