Materials Data on NiIr by Materials Project

Abstract

IrNi crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Ir and six equivalent Ni atoms to form distorted IrNi6Ir6 cuboctahedra that share corners with twelve IrNi6Ir6 cuboctahedra, edges with twelve IrNi6Ir6 cuboctahedra, edges with twelve equivalent NiNi6Ir6 cuboctahedra, faces with six equivalent IrNi6Ir6 cuboctahedra, and faces with twelve equivalent NiNi6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.68 Å. All Ir–Ni bond lengths are 2.60 Å. In the second Ir site, Ir is bonded to six equivalent Ir and six Ni atoms to form distorted IrNi6Ir6 cuboctahedra that share corners with five equivalent NiNi10Ir6 cuboctahedra, corners with twelve IrNi6Ir6 cuboctahedra, edges with ten NiNi6Ir6 cuboctahedra, edges with twelve IrNi6Ir6 cuboctahedra, faces with six equivalent IrNi6Ir6 cuboctahedra, and faces with fifteen NiNi6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.68 Å. All Ir–Ni bond lengths are 2.60 Å. In the third Ir site, Ir is bonded to six equivalent Ir and six Ni atoms to form distorted IrNi6Ir6 cuboctahedra that share corners with five equivalent NiNi10Ir6 cuboctahedra, corners with twelve IrNi6Ir6 cuboctahedra, edges with ten NiNi6Ir6 cuboctahedra, edges with twelve IrNi6Ir6 cuboctahedra, faces with six equivalent IrNi6Ir6 cuboctahedra, and faces with fifteen NiNi6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.68 Å. All Ir–Ni bond lengths are 2.60 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six Ir and six equivalent Ni atoms to form distorted NiNi6Ir6 cuboctahedra that share corners with twelve NiNi6Ir6 cuboctahedra, edges with twelve IrNi6Ir6 cuboctahedra, edges with twelve NiNi6Ir6 cuboctahedra, faces with six equivalent NiNi6Ir6 cuboctahedra, and faces with twelve IrNi6Ir6 cuboctahedra. All Ni–Ni bond lengths are 2.68 Å. In the second Ni site, Ni is bonded to six Ir and ten equivalent Ni atoms to form distorted NiNi10Ir6 cuboctahedra that share corners with ten IrNi6Ir6 cuboctahedra, corners with twelve NiNi6Ir6 cuboctahedra, edges with eight IrNi6Ir6 cuboctahedra, edges with sixteen NiNi6Ir6 cuboctahedra, faces with sixteen equivalent NiNi10Ir6 cuboctahedra, and faces with eighteen IrNi6Ir6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.68–5.35 Å.