Materials Data on NdSmFe17N3 by Materials Project

Abstract

SmNdFe17N3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm is bonded in a trigonal planar geometry to four Fe and three equivalent N atoms. There are one shorter (3.11 Å) and three longer (3.35 Å) Sm–Fe bond lengths. All Sm–N bond lengths are 2.50 Å. Nd is bonded in a distorted trigonal planar geometry to four Fe and three equivalent N atoms. There are one shorter (3.12 Å) and three longer (3.35 Å) Nd–Fe bond lengths. All Nd–N bond lengths are 2.54 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. There are two shorter (2.48 Å) and one longer (2.66 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the second Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. There are two shorter (2.48 Å) and one longer (2.67 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.91 Å. In the third Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. There are two shorter (2.45 Å) and two longer (2.73 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.90 Å. In the fourth Fe site, Fe is bonded to one Sm, one Nd, and ten Fe atoms to form distorted FeNdSmFe10 cuboctahedra that share corners with four equivalent FeNdSmFe10 cuboctahedra, corners with two equivalent NNdSmFe4 octahedra, faces with four equivalent FeNdSmFe10 cuboctahedra, and faces with four equivalent NNdSmFe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are one shorter (2.67 Å) and one longer (2.68 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. The Fe–Fe bond length is 2.36 Å. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. N is bonded to one Sm, one Nd, and four Fe atoms to form NNdSmFe4 octahedra that share corners with two equivalent FeNdSmFe10 cuboctahedra, corners with four equivalent NNdSmFe4 octahedra, and faces with four equivalent FeNdSmFe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.