Materials Data on ZrZn22 by Materials Project

Abstract

ZrZn22 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are twelve shorter (3.03 Å) and four longer (3.07 Å) Zr–Zn bond lengths. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to twelve Zn atoms to form a mixture of edge, corner, and face-sharing ZnZn12 cuboctahedra. There are six shorter (2.51 Å) and six longer (2.84 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Zr and twelve equivalent Zn atoms. All Zn–Zn bond lengths are 2.97 Å. In the third Zn site, Zn is bonded to twelve Zn atoms to form a mixture of distorted edge, corner, and face-sharing ZnZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.68–2.84 Å. In the fourth Zn site, Zn is bonded to one Zr and eleven Zn atoms to form a mixture of edge, corner, and face-sharing ZnZrZn11 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.54–2.96 Å.