Materials Data on PdAu3 by Materials Project

Abstract

PdAu3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pd is bonded to twelve equivalent Au atoms to form PdAu12 cuboctahedra that share corners with six equivalent PdAu12 cuboctahedra, corners with twelve equivalent AuPd4Au8 cuboctahedra, edges with eighteen equivalent AuPd4Au8 cuboctahedra, faces with eight equivalent PdAu12 cuboctahedra, and faces with twelve equivalent AuPd4Au8 cuboctahedra. There are six shorter (2.89 Å) and six longer (2.92 Å) Pd–Au bond lengths. Au is bonded to four equivalent Pd and eight equivalent Au atoms to form distorted AuPd4Au8 cuboctahedra that share corners with four equivalent PdAu12 cuboctahedra, corners with fourteen equivalent AuPd4Au8 cuboctahedra, edges with six equivalent PdAu12 cuboctahedra, edges with twelve equivalent AuPd4Au8 cuboctahedra, faces with four equivalent PdAu12 cuboctahedra, and faces with sixteen equivalent AuPd4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.87–2.94 Å.