Materials Data on Sc(Fe5Si)2 by Materials Project

Abstract

ScFe10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of Sc–Fe bond distances ranging from 2.87–3.14 Å. All Sc–Si bond lengths are 3.05 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to one Sc, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.31–2.90 Å. Both Fe–Si bond lengths are 2.59 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to one Sc, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.67 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 Sc, eight Fe, and two equivalent Si atoms. All Fe–Fe bond lengths are 2.42 Å. Both Fe–Si bond lengths are 2.52 Å. In the fourth Fe site, Fe is bonded to two equivalent Sc, eight Fe, and two equivalent Si atoms to form distorted FeSc2Fe8Si2 cuboctahedra that share corners with four equivalent SiSc2Fe10 cuboctahedra, corners with ten equivalent FeSc2Fe8Si2 cuboctahedra, edges with two equivalent SiSc2Fe10 cuboctahedra, edges with four equivalent FeSc2Fe8Si2 cuboctahedra, faces with four equivalent SiSc2Fe10 cuboctahedra, and faces with six equivalent FeSc2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.36 Å. Both Fe–Si bond lengths are 2.37 Å. Si is bonded to two equivalent Sc and ten Fe atoms to form distorted SiSc2Fe10 cuboctahedra that share corners with six equivalent SiSc2Fe10 cuboctahedra, corners with eight equivalent FeSc2Fe8Si2 cuboctahedra, edges with three equivalent SiSc2Fe10 cuboctahedra, edges with four equivalent FeSc2Fe8Si2 cuboctahedra, a faceface with one SiSc2Fe10 cuboctahedra, and faces with eight equivalent FeSc2Fe8Si2 cuboctahedra.