Materials Data on CuPd by Materials Project

Abstract

PdCu crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six equivalent Pd and six Cu atoms to form distorted PdCu6Pd6 cuboctahedra that share corners with twelve PdCu6Pd6 cuboctahedra, edges with twelve PdCu6Pd6 cuboctahedra, edges with twelve CuCu6Pd6 cuboctahedra, faces with six equivalent PdCu6Pd6 cuboctahedra, and faces with twelve CuCu6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.74 Å. All Pd–Cu bond lengths are 2.65 Å. In the second Pd site, Pd is bonded to ten equivalent Pd and six Cu atoms to form distorted PdCu6Pd10 cuboctahedra that share corners with ten CuCu6Pd6 cuboctahedra, corners with twelve PdCu6Pd6 cuboctahedra, edges with eight CuCu6Pd6 cuboctahedra, edges with sixteen PdCu6Pd6 cuboctahedra, faces with sixteen equivalent PdCu6Pd10 cuboctahedra, and faces with eighteen CuCu6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.74–5.48 Å. All Pd–Cu bond lengths are 2.65 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six equivalent Pd and six equivalent Cu atoms to form distorted CuCu6Pd6 cuboctahedra that share corners with twelve CuCu6Pd6 cuboctahedra, edges with twelve equivalent PdCu6Pd6 cuboctahedra, edges with twelve CuCu6Pd6 cuboctahedra, faces with six equivalent CuCu6Pd6 cuboctahedra, and faces with twelve equivalent PdCu6Pd6 cuboctahedra. All Cu–Cu bond lengths are 2.74 Å. In the second Cu site, Cu is bonded to six Pd and six equivalent Cu atoms to form distorted CuCu6Pd6 cuboctahedra that share corners with five equivalent PdCu6Pd10 cuboctahedra, corners with twelve CuCu6Pd6 cuboctahedra, edges with ten PdCu6Pd6 cuboctahedra, edges with twelve CuCu6Pd6 cuboctahedra, faces with six equivalent CuCu6Pd6 cuboctahedra, and faces with fifteen PdCu6Pd6 cuboctahedra. All Cu–Pd bond lengths are 2.65 Å. All Cu–Cu bond lengths are 2.74 Å. In the third Cu site, Cu is bonded to six Pd and six equivalent Cu atoms to form distorted CuCu6Pd6 cuboctahedra that share corners with five equivalent PdCu6Pd10 cuboctahedra, corners with twelve CuCu6Pd6 cuboctahedra, edges with ten PdCu6Pd6 cuboctahedra, edges with twelve CuCu6Pd6 cuboctahedra, faces with six equivalent CuCu6Pd6 cuboctahedra, and faces with fifteen PdCu6Pd6 cuboctahedra. All Cu–Cu bond lengths are 2.74 Å.