Materials Data on Re3Ir by Materials Project

Abstract

Re3Ir is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Re sites. In the first Re site, Re is bonded to eight Re and four equivalent Ir atoms to form ReRe8Ir4 cuboctahedra that share corners with twelve equivalent ReRe8Ir4 cuboctahedra, edges with eight equivalent IrRe12 cuboctahedra, edges with sixteen ReRe8Ir4 cuboctahedra, faces with four equivalent IrRe12 cuboctahedra, and faces with fourteen ReRe8Ir4 cuboctahedra. There are four shorter (2.76 Å) and four longer (2.77 Å) Re–Re bond lengths. All Re–Ir bond lengths are 2.77 Å. In the second Re site, Re is bonded to eight equivalent Re and four equivalent Ir atoms to form ReRe8Ir4 cuboctahedra that share corners with four equivalent ReRe8Ir4 cuboctahedra, corners with eight equivalent IrRe12 cuboctahedra, edges with twenty-four ReRe8Ir4 cuboctahedra, faces with six equivalent IrRe12 cuboctahedra, and faces with twelve ReRe8Ir4 cuboctahedra. All Re–Ir bond lengths are 2.76 Å. Ir is bonded to twelve Re atoms to form IrRe12 cuboctahedra that share corners with four equivalent IrRe12 cuboctahedra, corners with eight equivalent ReRe8Ir4 cuboctahedra, edges with eight equivalent IrRe12 cuboctahedra, edges with sixteen equivalent ReRe8Ir4 cuboctahedra, faces with four equivalent IrRe12 cuboctahedra, and faces with fourteen ReRe8Ir4 cuboctahedra.