Materials Data on Dy2Al3Fe14 by Materials Project

Abstract

Dy2Fe14Al3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy is bonded in a 10-coordinate geometry to sixteen Fe and three equivalent Al atoms. There are a spread of Dy–Fe bond distances ranging from 3.01–3.25 Å. All Dy–Al bond lengths are 3.29 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Dy, eight Fe, and two equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.50–2.75 Å. Both Fe–Al bond lengths are 2.45 Å. In the second Fe site, Fe is bonded to three equivalent Dy, seven Fe, and two equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing FeDy3Al2Fe7 cuboctahedra. There are two shorter (2.43 Å) and one longer (2.68 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.46 Å. In the third Fe site, Fe is bonded in a 4-coordinate geometry to one Dy, ten Fe, and three equivalent Al atoms. The Fe–Fe bond length is 2.31 Å. All Fe–Al bond lengths are 2.62 Å. Al is bonded in a 10-coordinate geometry to two equivalent Dy and ten Fe atoms.