Materials Data on PdAu3 by Materials Project

Abstract

PdAu3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pd is bonded to twelve Au atoms to form PdAu12 cuboctahedra that share corners with four equivalent PdAu12 cuboctahedra, corners with eight equivalent AuPd4Au8 cuboctahedra, edges with eight equivalent PdAu12 cuboctahedra, edges with sixteen equivalent AuPd4Au8 cuboctahedra, faces with four equivalent PdAu12 cuboctahedra, and faces with fourteen AuPd4Au8 cuboctahedra. There are eight shorter (2.91 Å) and four longer (2.93 Å) Pd–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Pd and eight Au atoms to form distorted AuPd4Au8 cuboctahedra that share corners with twelve equivalent AuPd4Au8 cuboctahedra, edges with eight equivalent PdAu12 cuboctahedra, edges with sixteen AuPd4Au8 cuboctahedra, faces with four equivalent PdAu12 cuboctahedra, and faces with fourteen AuPd4Au8 cuboctahedra. There are four shorter (2.91 Å) and four longer (2.93 Å) Au–Au bond lengths. In the second Au site, Au is bonded to four equivalent Pd and eight equivalent Au atoms to form AuPd4Au8 cuboctahedra that share corners with four equivalent AuPd4Au8 cuboctahedra, corners with eight equivalent PdAu12 cuboctahedra, edges with twenty-four AuPd4Au8 cuboctahedra, faces with six equivalent PdAu12 cuboctahedra, and faces with twelve AuPd4Au8 cuboctahedra.