Materials Data on Zr3ZnCu2 by Materials Project

Abstract

Zr3Cu2Zn crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to eight equivalent Zr, four equivalent Cu, and two equivalent Zn atoms. There are four shorter (3.12 Å) and four longer (3.33 Å) Zr–Zr bond lengths. There are two shorter (2.87 Å) and two longer (2.99 Å) Zr–Cu bond lengths. Both Zr–Zn bond lengths are 3.00 Å. Cu is bonded in a 12-coordinate geometry to six equivalent Zr, three equivalent Cu, and three equivalent Zn atoms. All Cu–Cu bond lengths are 2.77 Å. All Cu–Zn bond lengths are 2.58 Å. Zn is bonded to six equivalent Zr and six equivalent Cu atoms to form face-sharing ZnZr6Cu6 cuboctahedra.