Materials Data on SmEr3Fe34 by Materials Project

Abstract

Er3SmFe34 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 2.95–3.18 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.93–3.24 Å. In the third Er site, Er is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.93–3.25 Å. Sm is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Sm–Fe bond distances ranging from 2.96–3.20 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.34–2.80 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.35–2.79 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Sm, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.60 Å. In the fourth Fe site, Fe is bonded to two Er, one Sm, and nine Fe atoms to form FeSmEr2Fe9 cuboctahedra that share corners with fifteen FeSmEr2Fe9 cuboctahedra, edges with eight FeEr3Fe9 cuboctahedra, and faces with ten FeSmEr2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.51 Å. In the fifth Fe site, Fe is bonded to three Er and nine Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeEr3Fe9 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to one Er, one Sm, and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeSmErFe10 cuboctahedra. Both Fe–Fe bond lengths are 2.44 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two Er and ten Fe atoms. There are one shorter (2.49 Å) and one longer (2.59 Å) Fe–Fe bond lengths.