Materials Data on AgPd2Au by Materials Project

Abstract

Pd2AuAg crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to nine Pd and three equivalent Au atoms to form PdPd9Au3 cuboctahedra that share corners with six equivalent PdPd9Au3 cuboctahedra, corners with six equivalent AgAg6Pd3Au3 cuboctahedra, edges with six equivalent AuAg3Pd3Au6 cuboctahedra, edges with six equivalent AgAg6Pd3Au3 cuboctahedra, edges with twelve PdPd9Au3 cuboctahedra, faces with six equivalent AuAg3Pd3Au6 cuboctahedra, and faces with twelve PdPd9Au3 cuboctahedra. There are three shorter (2.79 Å) and six longer (2.87 Å) Pd–Pd bond lengths. All Pd–Au bond lengths are 2.87 Å. In the second Pd site, Pd is bonded to nine Pd and three equivalent Ag atoms to form PdAg3Pd9 cuboctahedra that share corners with six equivalent PdAg3Pd9 cuboctahedra, corners with six equivalent AuAg3Pd3Au6 cuboctahedra, edges with six equivalent AuAg3Pd3Au6 cuboctahedra, edges with six equivalent AgAg6Pd3Au3 cuboctahedra, edges with twelve PdPd9Au3 cuboctahedra, faces with six equivalent AgAg6Pd3Au3 cuboctahedra, and faces with twelve PdPd9Au3 cuboctahedra. All Pd–Pd bond lengths are 2.87 Å. All Pd–Ag bond lengths are 2.85 Å. Au is bonded to three equivalent Pd, six equivalent Au, and three equivalent Ag atoms to form distorted AuAg3Pd3Au6 cuboctahedra that share corners with six equivalent PdAg3Pd9 cuboctahedra, corners with six equivalent AuAg3Pd3Au6 cuboctahedra, edges with six equivalent AuAg3Pd3Au6 cuboctahedra, edges with six equivalent AgAg6Pd3Au3 cuboctahedra, edges with twelve PdPd9Au3 cuboctahedra, faces with six equivalent PdPd9Au3 cuboctahedra, faces with six equivalent AuAg3Pd3Au6 cuboctahedra, and faces with six equivalent AgAg6Pd3Au3 cuboctahedra. All Au–Au bond lengths are 2.87 Å. All Au–Ag bond lengths are 2.94 Å. Ag is bonded to three equivalent Pd, three equivalent Au, and six equivalent Ag atoms to form distorted AgAg6Pd3Au3 cuboctahedra that share corners with six equivalent PdPd9Au3 cuboctahedra, corners with six equivalent AgAg6Pd3Au3 cuboctahedra, edges with six equivalent AuAg3Pd3Au6 cuboctahedra, edges with six equivalent AgAg6Pd3Au3 cuboctahedra, edges with twelve PdPd9Au3 cuboctahedra, faces with six equivalent PdAg3Pd9 cuboctahedra, faces with six equivalent AuAg3Pd3Au6 cuboctahedra, and faces with six equivalent AgAg6Pd3Au3 cuboctahedra. All Ag–Ag bond lengths are 2.87 Å.