Materials Data on FeIr3 by Materials Project

Abstract

FeIr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Fe is bonded to twelve Ir atoms to form FeIr12 cuboctahedra that share corners with four equivalent FeIr12 cuboctahedra, corners with eight equivalent IrFe4Ir8 cuboctahedra, edges with eight equivalent FeIr12 cuboctahedra, edges with sixteen equivalent IrFe4Ir8 cuboctahedra, faces with four equivalent FeIr12 cuboctahedra, and faces with fourteen IrFe4Ir8 cuboctahedra. All Fe–Ir bond lengths are 2.69 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Fe and eight Ir atoms to form IrFe4Ir8 cuboctahedra that share corners with twelve equivalent IrFe4Ir8 cuboctahedra, edges with eight equivalent FeIr12 cuboctahedra, edges with sixteen IrFe4Ir8 cuboctahedra, faces with four equivalent FeIr12 cuboctahedra, and faces with fourteen IrFe4Ir8 cuboctahedra. All Ir–Ir bond lengths are 2.69 Å. In the second Ir site, Ir is bonded to four equivalent Fe and eight equivalent Ir atoms to form IrFe4Ir8 cuboctahedra that share corners with four equivalent IrFe4Ir8 cuboctahedra, corners with eight equivalent FeIr12 cuboctahedra, edges with twenty-four IrFe4Ir8 cuboctahedra, faces with six equivalent FeIr12 cuboctahedra, and faces with twelve IrFe4Ir8 cuboctahedra.