Materials Data on Y6Zn23 by Materials Project

Abstract

Y6Zn23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Y–Zn bond distances ranging from 3.08–3.22 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Y and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.81 Å. In the second Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Zn–Zn bond lengths are 2.70 Å. In the third Zn site, Zn is bonded to four equivalent Y and eight Zn atoms to form a mixture of face and corner-sharing ZnY4Zn8 cuboctahedra. All Zn–Zn bond lengths are 2.77 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Y and seven Zn atoms.