Materials Data on Y(Fe5Si)2 by Materials Project

Abstract

YFe10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of Y–Fe bond distances ranging from 2.95–3.18 Å. All Y–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 Y, 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 2.60 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to one Y, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.66 Å. Both Fe–Si bond lengths are 2.52 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, eight Fe, and two equivalent Si atoms. All Fe–Fe bond lengths are 2.43 Å. Both Fe–Si bond lengths are 2.63 Å. In the fourth Fe site, Fe is bonded to two equivalent Y, eight Fe, and two equivalent Si atoms to form distorted FeY2Fe8Si2 cuboctahedra that share corners with four equivalent SiY2Fe10 cuboctahedra, corners with ten equivalent FeY2Fe8Si2 cuboctahedra, edges with two equivalent SiY2Fe10 cuboctahedra, edges with four equivalent FeY2Fe8Si2 cuboctahedra, faces with four equivalent SiY2Fe10 cuboctahedra, and faces with six equivalent FeY2Fe8Si2 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 Y and ten Fe atoms to form distorted SiY2Fe10 cuboctahedra that share corners with six equivalent SiY2Fe10 cuboctahedra, corners with eight equivalent FeY2Fe8Si2 cuboctahedra, edges with three equivalent SiY2Fe10 cuboctahedra, edges with four equivalent FeY2Fe8Si2 cuboctahedra, a faceface with one SiY2Fe10 cuboctahedra, and faces with eight equivalent FeY2Fe8Si2 cuboctahedra.