Materials Data on Nd2(Fe7B2)3 by Materials Project

Abstract

Nd2(Fe7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded to sixteen Fe atoms to form distorted NdFe16 tetrahedra that share edges with six equivalent NdFe16 tetrahedra and faces with four equivalent FeFe12 cuboctahedra. There are four shorter (2.62 Å) and twelve longer (3.00 Å) Nd–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two equivalent Nd, one Fe, and two equivalent B atoms. The Fe–Fe bond length is 2.60 Å. Both Fe–B bond lengths are 2.15 Å. In the second Fe site, Fe is bonded to one Nd and three equivalent B atoms to form a mixture of distorted edge and corner-sharing FeNdB3 tetrahedra. All Fe–B bond lengths are 2.13 Å. In the third Fe site, Fe is bonded to twelve equivalent Fe atoms to form FeFe12 cuboctahedra that share faces with eight equivalent NdFe16 tetrahedra. B is bonded in a 8-coordinate geometry to eight Fe atoms.