Materials Data on Lu(Mg4Al3)4 by Materials Project

Abstract

Lu(Mg4Al3)4 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 Lu, and six equivalent Al atoms. All Mg–Mg bond lengths are 3.03 Å. The Mg–Lu bond length is 3.24 Å. All Mg–Al bond lengths are 3.14 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 (3.11 Å) and four longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.87–3.17 Å. Lu is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Lu–Al bond lengths are 3.21 Å. Al is bonded in a 11-coordinate geometry to seven Mg, one Lu, and three equivalent Al atoms. There are one shorter (2.69 Å) and two longer (2.77 Å) Al–Al bond lengths.