Materials Data on Nd2Al2Fe15 by Materials Project

Abstract

Nd2Fe15Al2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to eighteen Fe and one Al atom. There are a spread of Nd–Fe bond distances ranging from 3.06–3.36 Å. The Nd–Al bond length is 3.09 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Al atoms to form distorted FeNd2Al2Fe8 cuboctahedra that share corners with twenty-two FeNd2Al2Fe8 cuboctahedra, edges with ten FeNd3AlFe8 cuboctahedra, and faces with eighteen FeNd2Al2Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.45 Å. Both Fe–Al bond lengths are 2.60 Å. In the second Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Al atoms to form a mixture of distorted face, edge, and corner-sharing FeNd2Al2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.67 Å. Both Fe–Al bond lengths are 2.79 Å. In the third Fe site, Fe is bonded to three equivalent Nd, eight Fe, and one Al atom to form a mixture of distorted face, edge, and corner-sharing FeNd3AlFe8 cuboctahedra. Both Fe–Fe bond lengths are 2.51 Å. The Fe–Al bond length is 2.61 Å. Al is bonded in a 6-coordinate geometry to one Nd, twelve Fe, and one Al atom. The Al–Al bond length is 2.57 Å.