Materials Data on NiIr3 by Materials Project

Abstract

Ir3Ni is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to eight Ir and four equivalent Ni atoms to form IrNi4Ir8 cuboctahedra that share corners with twelve equivalent IrNi4Ir8 cuboctahedra, edges with eight equivalent NiIr12 cuboctahedra, edges with sixteen IrNi4Ir8 cuboctahedra, faces with four equivalent NiIr12 cuboctahedra, and faces with fourteen IrNi4Ir8 cuboctahedra. There are four shorter (2.68 Å) and four longer (2.69 Å) Ir–Ir bond lengths. All Ir–Ni bond lengths are 2.69 Å. In the second Ir site, Ir is bonded to eight equivalent Ir and four equivalent Ni atoms to form IrNi4Ir8 cuboctahedra that share corners with four equivalent IrNi4Ir8 cuboctahedra, corners with eight equivalent NiIr12 cuboctahedra, edges with twenty-four IrNi4Ir8 cuboctahedra, faces with six equivalent NiIr12 cuboctahedra, and faces with twelve IrNi4Ir8 cuboctahedra. All Ir–Ni bond lengths are 2.68 Å. Ni is bonded to twelve Ir atoms to form NiIr12 cuboctahedra that share corners with four equivalent NiIr12 cuboctahedra, corners with eight equivalent IrNi4Ir8 cuboctahedra, edges with eight equivalent NiIr12 cuboctahedra, edges with sixteen equivalent IrNi4Ir8 cuboctahedra, faces with four equivalent NiIr12 cuboctahedra, and faces with fourteen IrNi4Ir8 cuboctahedra.