Materials Data on Y6Fe23 by Materials Project

Abstract

Y6Fe23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.91–3.05 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted q6 geometry to three equivalent Y and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.60 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. All Fe–Fe bond lengths are 2.54 Å. In the third Fe site, Fe is bonded to four equivalent Y and eight Fe atoms to form a mixture of corner and face-sharing FeY4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.63 Å. In the fourth Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent Y and ten Fe atoms. All Fe–Fe bond lengths are 2.94 Å.