Materials Data on Lu(Fe5Si)2 by Materials Project

Abstract

LuFe10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of Lu–Fe bond distances ranging from 2.92–3.16 Å. All Lu–Si bond lengths are 3.06 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to one Lu, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.32–2.90 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 Lu, 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 Lu, eight Fe, and two equivalent Si atoms. All Fe–Fe bond lengths are 2.42 Å. Both Fe–Si bond lengths are 2.57 Å. In the fourth Fe site, Fe is bonded to two equivalent Lu, eight Fe, and two equivalent Si atoms to form distorted FeLu2Fe8Si2 cuboctahedra that share corners with four equivalent SiLu2Fe10 cuboctahedra, corners with ten equivalent FeLu2Fe8Si2 cuboctahedra, edges with two equivalent SiLu2Fe10 cuboctahedra, edges with four equivalent FeLu2Fe8Si2 cuboctahedra, faces with four equivalent SiLu2Fe10 cuboctahedra, and faces with six equivalent FeLu2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.37 Å. Both Fe–Si bond lengths are 2.38 Å. Si is bonded to two equivalent Lu and ten Fe atoms to form distorted SiLu2Fe10 cuboctahedra that share corners with six equivalent SiLu2Fe10 cuboctahedra, corners with eight equivalent FeLu2Fe8Si2 cuboctahedra, edges with three equivalent SiLu2Fe10 cuboctahedra, edges with four equivalent FeLu2Fe8Si2 cuboctahedra, a faceface with one SiLu2Fe10 cuboctahedra, and faces with eight equivalent FeLu2Fe8Si2 cuboctahedra.