Materials Data on NdEr3Fe34 by Materials Project

Abstract

Er3NdFe34 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.93–3.19 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.98–3.27 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.98–3.29 Å. Nd is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Nd–Fe bond distances ranging from 2.95–3.22 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to two Er, one Nd, and nine Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeNdEr2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.68 Å. In the second Fe site, Fe is bonded to one Er, one Nd, and ten Fe atoms to form FeNdErFe10 cuboctahedra that share corners with fourteen FeNdErFe10 cuboctahedra, edges with six FeNdEr2Fe9 cuboctahedra, and faces with ten FeNdErFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. In the third Fe site, Fe is bonded to three Er and nine Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeEr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.53–2.67 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.77 Å. In the fifth 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 2.43–2.77 Å. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. The Fe–Fe bond length is 2.35 Å. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. The Fe–Fe bond length is 2.38 Å.