Materials Data on Nd2Fe15Si2 by Materials Project

Abstract

Nd2Fe15Si2 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 Si atom. There are a spread of Nd–Fe bond distances ranging from 3.03–3.32 Å. The Nd–Si bond length is 3.08 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing FeNd2Fe8Si2 cuboctahedra. There are four shorter (2.42 Å) and four longer (2.45 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.57 Å. In the second Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing FeNd2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.70 Å. Both Fe–Si bond lengths are 2.73 Å. In the third Fe site, Fe is bonded to three equivalent Nd, eight Fe, and one Si atom to form a mixture of edge, face, and corner-sharing FeNd3Fe8Si cuboctahedra. Both Fe–Fe bond lengths are 2.47 Å. The Fe–Si bond length is 2.57 Å. Si is bonded in a 7-coordinate geometry to one Nd, twelve Fe, and one Si atom. The Si–Si bond length is 2.57 Å.