Materials Data on Dy(Fe5Si)2 by Materials Project

Abstract

DyFe10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of Dy–Fe bond distances ranging from 2.94–3.17 Å. All Dy–Si bond lengths are 3.08 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to one Dy, 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 Dy, 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 Dy, eight Fe, and two equivalent Si atoms. All Fe–Fe bond lengths are 2.42 Å. Both Fe–Si bond lengths are 2.62 Å. In the fourth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Si atoms to form distorted FeDy2Fe8Si2 cuboctahedra that share corners with four equivalent SiDy2Fe10 cuboctahedra, corners with ten equivalent FeDy2Fe8Si2 cuboctahedra, edges with two equivalent SiDy2Fe10 cuboctahedra, edges with four equivalent FeDy2Fe8Si2 cuboctahedra, faces with four equivalent SiDy2Fe10 cuboctahedra, and faces with six equivalent FeDy2Fe8Si2 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 Dy and ten Fe atoms to form distorted SiDy2Fe10 cuboctahedra that share corners with six equivalent SiDy2Fe10 cuboctahedra, corners with eight equivalent FeDy2Fe8Si2 cuboctahedra, edges with three equivalent SiDy2Fe10 cuboctahedra, edges with four equivalent FeDy2Fe8Si2 cuboctahedra, a faceface with one SiDy2Fe10 cuboctahedra, and faces with eight equivalent FeDy2Fe8Si2 cuboctahedra.