Materials Data on Zr6Zn23Ge by Materials Project

Abstract

Zr6Zn23Ge crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a distorted single-bond geometry to twelve Zn and one Ge atom. There are a spread of Zr–Zn bond distances ranging from 2.96–3.15 Å. The Zr–Ge bond length is 2.66 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Zr and eight Zn atoms to form ZnZr4Zn8 cuboctahedra that share corners with four equivalent ZnZr4Zn8 cuboctahedra, edges with two equivalent GeZr6 octahedra, and faces with eight equivalent ZnZr4Zn8 cuboctahedra. There are four shorter (2.54 Å) and four longer (2.71 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Zr and nine Zn atoms. There are three shorter (2.75 Å) and three longer (3.03 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Zn–Zn bond lengths are 2.66 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Zr and ten Zn atoms. All Zn–Zn bond lengths are 3.07 Å. Ge is bonded to six equivalent Zr atoms to form GeZr6 octahedra that share edges with twelve equivalent ZnZr4Zn8 cuboctahedra.