Materials Data on FeRh by Materials Project

Abstract

FeRh crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Fe and six equivalent Rh atoms to form distorted FeFe6Rh6 cuboctahedra that share corners with twelve FeFe6Rh6 cuboctahedra, edges with twelve FeFe6Rh6 cuboctahedra, edges with twelve equivalent RhFe6Rh6 cuboctahedra, faces with six equivalent FeFe6Rh6 cuboctahedra, and faces with twelve equivalent RhFe6Rh6 cuboctahedra. All Fe–Fe bond lengths are 2.70 Å. All Fe–Rh bond lengths are 2.64 Å. In the second Fe site, Fe is bonded to six equivalent Fe and six Rh atoms to form distorted FeFe6Rh6 cuboctahedra that share corners with five equivalent RhFe6Rh10 cuboctahedra, corners with twelve FeFe6Rh6 cuboctahedra, edges with ten RhFe6Rh6 cuboctahedra, edges with twelve FeFe6Rh6 cuboctahedra, faces with six equivalent FeFe6Rh6 cuboctahedra, and faces with fifteen RhFe6Rh6 cuboctahedra. All Fe–Fe bond lengths are 2.70 Å. All Fe–Rh bond lengths are 2.64 Å. In the third Fe site, Fe is bonded to six equivalent Fe and six Rh atoms to form distorted FeFe6Rh6 cuboctahedra that share corners with five equivalent RhFe6Rh10 cuboctahedra, corners with twelve FeFe6Rh6 cuboctahedra, edges with ten RhFe6Rh6 cuboctahedra, edges with twelve FeFe6Rh6 cuboctahedra, faces with six equivalent FeFe6Rh6 cuboctahedra, and faces with fifteen RhFe6Rh6 cuboctahedra. All Fe–Fe bond lengths are 2.70 Å. All Fe–Rh bond lengths are 2.64 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to six Fe and six equivalent Rh atoms to form distorted RhFe6Rh6 cuboctahedra that share corners with twelve RhFe6Rh6 cuboctahedra, edges with twelve FeFe6Rh6 cuboctahedra, edges with twelve RhFe6Rh6 cuboctahedra, faces with six equivalent RhFe6Rh6 cuboctahedra, and faces with twelve FeFe6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.70 Å. In the second Rh site, Rh is bonded to six Fe and ten equivalent Rh atoms to form distorted RhFe6Rh10 cuboctahedra that share corners with ten FeFe6Rh6 cuboctahedra, corners with twelve RhFe6Rh6 cuboctahedra, edges with eight FeFe6Rh6 cuboctahedra, edges with sixteen RhFe6Rh6 cuboctahedra, faces with sixteen equivalent RhFe6Rh10 cuboctahedra, and faces with eighteen FeFe6Rh6 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.70–5.40 Å.