Materials Data on Er2Fe17 by Materials Project

Abstract

Er2Fe17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.98–3.28 Å. In the second Er site, Er is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.90–3.20 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.79 Å. In the second Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with fourteen FeEr2Fe10 cuboctahedra, edges with six equivalent FeEr3Fe9 cuboctahedra, and faces with ten FeEr2Fe10 cuboctahedra. There are four shorter (2.43 Å) and four longer (2.47 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.58 Å. In the fourth Fe site, Fe is bonded to three Er and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeEr3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.46 Å.