Materials Data on Nd(Fe2B)6 by Materials Project
NdFe12B6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded to eighteen Fe and six equivalent B atoms to form distorted edge-sharing NdFe18B6 cuboctahedra. There are six shorter (3.11 Å) and twelve longer (3.28 Å) Nd–Fe bond lengths. All Nd–B bond lengths are 3.04 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Nd and four equivalent B atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Fe–B bond lengths. In the second Fe site, Fe is bonded in a distorted T-shaped geometry to one Nd and three equivalent B atoms. There are one shorter (2.14 Å) and two longer (2.19 Å) Fe–B bond lengths. B is bonded in a 7-coordinate geometry to one Nd and seven Fe atoms.