Materials Data on Er2Al3Fe14 by Materials Project

Abstract

Er2Fe14Al3 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 6-coordinate geometry to eighteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.86–3.26 Å. In the second Er site, Er is bonded in a 8-coordinate geometry to fourteen Fe and six equivalent Al atoms. There are a spread of Er–Fe bond distances ranging from 2.95–3.14 Å. All Er–Al bond lengths are 3.20 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to one Er, ten Fe, and three equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.27–2.89 Å. All Fe–Al bond lengths are 2.62 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Er, seven Fe, and two equivalent Al atoms. There are three shorter (2.49 Å) and two longer (2.51 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.49 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three Er, seven Fe, and two equivalent Al atoms. Both Fe–Fe bond lengths are 2.45 Å. Both Fe–Al bond lengths are 2.47 Å. Al is bonded to two equivalent Er and ten Fe atoms to form a mixture of distorted face and corner-sharing AlEr2Fe10 cuboctahedra.