Materials Data on NdSmFe17 by Materials Project

Abstract

SmNdFe17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.04–3.29 Å. Nd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.05–3.30 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to one Sm, one Nd, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.76 Å. In the second Fe site, Fe is bonded to one Sm, one Nd, and ten Fe atoms to form FeNdSmFe10 cuboctahedra that share corners with fourteen FeNdSm2Fe9 cuboctahedra, edges with six FeNdSm2Fe9 cuboctahedra, and faces with ten FeNdSmFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.62 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are one shorter (2.42 Å) and three longer (2.65 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. All Fe–Fe bond lengths are 2.65 Å. In the fifth Fe site, Fe is bonded to two equivalent Sm, one Nd, and nine Fe atoms to form FeNdSm2Fe9 cuboctahedra that share corners with fifteen FeNdSmFe10 cuboctahedra, edges with eight FeNdSm2Fe9 cuboctahedra, and faces with ten FeNdSmFe10 cuboctahedra. Both Fe–Fe bond lengths are 2.50 Å. In the sixth Fe site, Fe is bonded to one Sm, two equivalent Nd, and nine Fe atoms to form FeNd2SmFe9 cuboctahedra that share corners with fifteen FeNdSmFe10 cuboctahedra, edges with eight FeNdSm2Fe9 cuboctahedra, and faces with ten FeNdSmFe10 cuboctahedra.