Materials Data on Zr6Zn16Cu7 by Materials Project

Abstract

Zr6Cu7Zn16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Cu and eight Zn atoms. All Zr–Cu bond lengths are 3.12 Å. There are four shorter (2.91 Å) and four longer (3.05 Å) Zr–Zn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Zr and eight Zn atoms to form a mixture of distorted corner and face-sharing CuZr4Zn8 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.68 Å) Cu–Zn bond lengths. In the second Cu site, Cu is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Cu–Zn bond lengths are 2.53 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to three equivalent Zr, three equivalent Cu, and six Zn atoms. There are three shorter (2.72 Å) and three longer (2.83 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 4-coordinate geometry to three equivalent Zr, four Cu, and six Zn atoms. All Zn–Zn bond lengths are 2.92 Å.