Materials Data on NdErFe17 by Materials Project

Abstract

ErNdFe17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.99–3.27 Å. Nd is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Nd–Fe bond distances ranging from 2.96–3.21 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form FeNd2Fe10 cuboctahedra that share corners with fourteen FeNdEr2Fe9 cuboctahedra, edges with six equivalent FeNdEr2Fe9 cuboctahedra, and faces with ten FeNd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.62 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Nd, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.77 Å. In the third Fe site, Fe is bonded to two equivalent Er, one Nd, and nine Fe atoms to form distorted FeNdEr2Fe9 cuboctahedra that share corners with fifteen FeNd2Fe10 cuboctahedra, edges with eight FeNdEr2Fe9 cuboctahedra, and faces with ten FeNd2Fe10 cuboctahedra. There are two shorter (2.44 Å) and one longer (2.69 Å) Fe–Fe bond lengths. In the fourth 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.