Materials Data on Zr6Fe23 by Materials Project

Abstract

Fe23Zr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Zr–Fe bond distances ranging from 2.85–2.97 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. All Fe–Fe bond lengths are 2.46 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to three equivalent Zr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.56 Å. In the third Fe site, Fe is bonded to four equivalent Zr and eight Fe atoms to form a mixture of face and corner-sharing FeZr4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.56 Å. In the fourth Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent Zr and ten Fe atoms. All Fe–Fe bond lengths are 2.85 Å.