Materials Data on Er2Fe14Si3 by Materials Project

Abstract

Er2Fe14Si3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first 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 2.86–3.24 Å. In the second Er site, Er is bonded in a 8-coordinate geometry to fourteen Fe and six equivalent Si atoms. There are a spread of Er–Fe bond distances ranging from 2.90–3.07 Å. All Er–Si bond lengths are 3.15 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to one Er, ten Fe, and three equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.29–2.80 Å. All Fe–Si bond lengths are 2.56 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Er, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.50–2.59 Å. Both Fe–Si bond lengths are 2.43 Å. In the third Fe site, Fe is bonded to three Er, seven Fe, and two equivalent Si atoms to form distorted FeEr3Fe7Si2 cuboctahedra that share corners with five equivalent SiEr2Fe10 cuboctahedra, corners with ten equivalent FeEr3Fe7Si2 cuboctahedra, edges with three equivalent SiEr2Fe10 cuboctahedra, edges with five equivalent FeEr3Fe7Si2 cuboctahedra, faces with two equivalent SiEr2Fe10 cuboctahedra, and faces with eight equivalent FeEr3Fe7Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.43 Å. Both Fe–Si bond lengths are 2.39 Å. Si is bonded to two equivalent Er and ten Fe atoms to form distorted SiEr2Fe10 cuboctahedra that share corners with four equivalent SiEr2Fe10 cuboctahedra, corners with ten equivalent FeEr3Fe7Si2 cuboctahedra, edges with six equivalent FeEr3Fe7Si2 cuboctahedra, faces with four equivalent FeEr3Fe7Si2 cuboctahedra, and faces with six equivalent SiEr2Fe10 cuboctahedra.