Materials Data on FeSbRh2 by Materials Project

Abstract

FeRh2Sb is Heusler structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Fe is bonded to eight equivalent Rh and four equivalent Sb atoms to form FeSb4Rh8 cuboctahedra that share corners with four equivalent FeSb4Rh8 cuboctahedra, corners with eight equivalent SbFe4Rh8 cuboctahedra, corners with sixteen equivalent RhFe4Sb4 cuboctahedra, edges with eight equivalent FeSb4Rh8 cuboctahedra, edges with eight equivalent RhFe4Sb4 cuboctahedra, faces with four equivalent FeSb4Rh8 cuboctahedra, and faces with six equivalent SbFe4Rh8 cuboctahedra. All Fe–Rh bond lengths are 2.75 Å. All Fe–Sb bond lengths are 2.87 Å. Rh is bonded to four equivalent Fe and four equivalent Sb atoms to form distorted RhFe4Sb4 cuboctahedra that share corners with eight equivalent FeSb4Rh8 cuboctahedra, corners with eight equivalent RhFe4Sb4 cuboctahedra, corners with eight equivalent SbFe4Rh8 cuboctahedra, edges with four equivalent FeSb4Rh8 cuboctahedra, edges with four equivalent SbFe4Rh8 cuboctahedra, edges with twelve equivalent RhFe4Sb4 cuboctahedra, and faces with six equivalent RhFe4Sb4 cuboctahedra. All Rh–Sb bond lengths are 2.75 Å. Sb is bonded to four equivalent Fe and eight equivalent Rh atoms to form SbFe4Rh8 cuboctahedra that share corners with four equivalent SbFe4Rh8 cuboctahedra, corners with eight equivalent FeSb4Rh8 cuboctahedra, corners with sixteen equivalent RhFe4Sb4 cuboctahedra, edges with eight equivalent RhFe4Sb4 cuboctahedra, edges with eight equivalent SbFe4Rh8 cuboctahedra, faces with four equivalent SbFe4Rh8 cuboctahedra, and faces with six equivalent FeSb4Rh8 cuboctahedra.