Materials Data on ReIr3 by Materials Project

Abstract

ReIr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Re is bonded to twelve equivalent Ir atoms to form ReIr12 cuboctahedra that share corners with six equivalent ReIr12 cuboctahedra, corners with twelve equivalent IrRe4Ir8 cuboctahedra, edges with eighteen equivalent IrRe4Ir8 cuboctahedra, faces with eight equivalent ReIr12 cuboctahedra, and faces with twelve equivalent IrRe4Ir8 cuboctahedra. There are six shorter (2.71 Å) and six longer (2.77 Å) Re–Ir bond lengths. Ir is bonded to four equivalent Re and eight equivalent Ir atoms to form distorted IrRe4Ir8 cuboctahedra that share corners with four equivalent ReIr12 cuboctahedra, corners with fourteen equivalent IrRe4Ir8 cuboctahedra, edges with six equivalent ReIr12 cuboctahedra, edges with twelve equivalent IrRe4Ir8 cuboctahedra, faces with four equivalent ReIr12 cuboctahedra, and faces with sixteen equivalent IrRe4Ir8 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.72–2.78 Å.