Materials Data on Zr6Al7Cu16 by Materials Project

Abstract

Zr6Cu16Al7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to eight Cu and four equivalent Al atoms. There are four shorter (2.92 Å) and four longer (2.93 Å) Zr–Cu bond lengths. All Zr–Al bond lengths are 3.05 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 7-coordinate geometry to three equivalent Zr, six Cu, and four Al atoms. There are three shorter (2.66 Å) and three longer (2.86 Å) Cu–Cu bond lengths. There are one shorter (2.48 Å) and three longer (2.64 Å) Cu–Al bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Zr, six Cu, and three equivalent Al atoms. All Cu–Cu bond lengths are 2.68 Å. All Cu–Al bond lengths are 2.45 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. In the second Al site, Al is bonded to four equivalent Zr and eight Cu atoms to form a mixture of distorted face and corner-sharing AlZr4Cu8 cuboctahedra.