Materials Data on IrPt by Materials Project

Abstract

PtIr 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 Pt atoms to form IrIr6Pt6 cuboctahedra that share corners with twelve IrIr6Pt6 cuboctahedra, edges with twelve IrIr6Pt6 cuboctahedra, edges with twelve equivalent PtIr6Pt6 cuboctahedra, faces with six equivalent IrIr6Pt6 cuboctahedra, and faces with twelve equivalent PtIr6Pt6 cuboctahedra. All Ir–Ir bond lengths are 2.78 Å. All Ir–Pt bond lengths are 2.77 Å. In the second Ir site, Ir is bonded to six equivalent Ir and six Pt atoms to form IrIr6Pt6 cuboctahedra that share corners with five equivalent PtIr6Pt10 cuboctahedra, corners with twelve IrIr6Pt6 cuboctahedra, edges with ten PtIr6Pt6 cuboctahedra, edges with twelve IrIr6Pt6 cuboctahedra, faces with six equivalent IrIr6Pt6 cuboctahedra, and faces with fifteen PtIr6Pt6 cuboctahedra. All Ir–Ir bond lengths are 2.78 Å. All Ir–Pt bond lengths are 2.77 Å. In the third Ir site, Ir is bonded to six equivalent Ir and six Pt atoms to form IrIr6Pt6 cuboctahedra that share corners with five equivalent PtIr6Pt10 cuboctahedra, corners with twelve IrIr6Pt6 cuboctahedra, edges with ten PtIr6Pt6 cuboctahedra, edges with twelve IrIr6Pt6 cuboctahedra, faces with six equivalent IrIr6Pt6 cuboctahedra, and faces with fifteen PtIr6Pt6 cuboctahedra. All Ir–Ir bond lengths are 2.78 Å. All Ir–Pt bond lengths are 2.77 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to six Ir and six equivalent Pt atoms to form PtIr6Pt6 cuboctahedra that share corners with twelve PtIr6Pt6 cuboctahedra, edges with twelve IrIr6Pt6 cuboctahedra, edges with twelve PtIr6Pt6 cuboctahedra, faces with six equivalent PtIr6Pt6 cuboctahedra, and faces with twelve IrIr6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.78 Å. In the second Pt site, Pt is bonded to six Ir and ten equivalent Pt atoms to form PtIr6Pt10 cuboctahedra that share corners with ten IrIr6Pt6 cuboctahedra, corners with twelve PtIr6Pt6 cuboctahedra, edges with eight IrIr6Pt6 cuboctahedra, edges with sixteen PtIr6Pt6 cuboctahedra, faces with sixteen equivalent PtIr6Pt10 cuboctahedra, and faces with eighteen IrIr6Pt6 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.78–5.57 Å.