Materials Data on Mg2Al5Cu6 by Materials Project

Abstract

Al5Cu6Mg2 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to one Mg, six equivalent Cu, and eight Al atoms. The Mg–Mg bond length is 2.96 Å. There are two shorter (2.84 Å) and four longer (2.85 Å) Mg–Cu bond lengths. There are a spread of Mg–Al bond distances ranging from 2.99–3.13 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 6-coordinate geometry to six Al atoms. There are four shorter (2.55 Å) and two longer (2.63 Å) Cu–Al bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Mg, five equivalent Cu, and four Al atoms. There are four shorter (2.63 Å) and one longer (2.73 Å) Cu–Cu bond lengths. There are a spread of Cu–Al bond distances ranging from 2.45–2.53 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to four equivalent Mg and four Cu atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to three equivalent Mg and six Cu atoms. In the third Al site, Al is bonded in a cuboctahedral geometry to twelve equivalent Cu atoms.