Materials Data on Er6Fe23 by Materials Project

Abstract

Er6Fe23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.88–3.03 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.52–2.90 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to three equivalent Er and nine Fe atoms. There are three shorter (2.45 Å) and three longer (2.53 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. In the fourth Fe site, Fe is bonded to four equivalent Er and eight Fe atoms to form a mixture of face and corner-sharing FeEr4Fe8 cuboctahedra.