Materials Data on Ho(Fe5Si)2 by Materials Project

Abstract

HoFe10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of Ho–Fe bond distances ranging from 2.93–3.18 Å. All Ho–Si bond lengths are 3.09 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to one Ho, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.33–2.91 Å. Both Fe–Si bond lengths are 2.60 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to one Ho, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.67 Å. Both Fe–Si bond lengths are 2.53 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho, eight Fe, and two equivalent Si atoms. All Fe–Fe bond lengths are 2.44 Å. Both Fe–Si bond lengths are 2.61 Å. In the fourth Fe site, Fe is bonded to two equivalent Ho, eight Fe, and two equivalent Si atoms to form distorted FeHo2Fe8Si2 cuboctahedra that share corners with four equivalent SiHo2Fe10 cuboctahedra, corners with ten equivalent FeHo2Fe8Si2 cuboctahedra, edges with two equivalent SiHo2Fe10 cuboctahedra, edges with four equivalent FeHo2Fe8Si2 cuboctahedra, faces with four equivalent SiHo2Fe10 cuboctahedra, and faces with six equivalent FeHo2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.38 Å. Both Fe–Si bond lengths are 2.39 Å. Si is bonded to two equivalent Ho and ten Fe atoms to form distorted SiHo2Fe10 cuboctahedra that share corners with six equivalent SiHo2Fe10 cuboctahedra, corners with eight equivalent FeHo2Fe8Si2 cuboctahedra, edges with three equivalent SiHo2Fe10 cuboctahedra, edges with four equivalent FeHo2Fe8Si2 cuboctahedra, a faceface with one SiHo2Fe10 cuboctahedra, and faces with eight equivalent FeHo2Fe8Si2 cuboctahedra.