Materials Data on FeRh3 by Materials Project

Abstract

Rh3Fe is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe is bonded to twelve equivalent Rh atoms to form FeRh12 cuboctahedra that share corners with six equivalent FeRh12 cuboctahedra, corners with twelve equivalent RhFe4Rh8 cuboctahedra, edges with eighteen equivalent RhFe4Rh8 cuboctahedra, faces with eight equivalent FeRh12 cuboctahedra, and faces with twelve equivalent RhFe4Rh8 cuboctahedra. There are six shorter (2.67 Å) and six longer (2.72 Å) Fe–Rh bond lengths. Rh is bonded to four equivalent Fe and eight equivalent Rh atoms to form distorted RhFe4Rh8 cuboctahedra that share corners with four equivalent FeRh12 cuboctahedra, corners with fourteen equivalent RhFe4Rh8 cuboctahedra, edges with six equivalent FeRh12 cuboctahedra, edges with twelve equivalent RhFe4Rh8 cuboctahedra, faces with four equivalent FeRh12 cuboctahedra, and faces with sixteen equivalent RhFe4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.68–2.75 Å.