Materials Data on Nd2Fe23B3 by Materials Project

Abstract

Nd2Fe23B3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to twenty Fe and three equivalent B atoms. There are a spread of Nd–Fe bond distances ranging from 3.02–3.30 Å. All Nd–B bond lengths are 3.30 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, five Fe, and two equivalent B atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.88 Å. There are one shorter (2.13 Å) and one longer (2.15 Å) Fe–B bond lengths. In the second Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with eight equivalent FeNdFe11 cuboctahedra and faces with twelve FeNd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.73 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Nd and twelve Fe atoms. There are three shorter (2.56 Å) and three longer (2.67 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to one Nd and eleven Fe atoms to form a mixture of face and corner-sharing FeNdFe11 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.61 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to two equivalent Nd, six Fe, and one B atom. The Fe–B bond length is 2.03 Å. B is bonded in a 7-coordinate geometry to two equivalent Nd, six Fe, and one B atom. The B–B bond length is 1.74 Å.