Materials Data on Ag3Pd by Materials Project

Abstract

PdAg3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pd is bonded to twelve Ag atoms to form PdAg12 cuboctahedra that share corners with four equivalent PdAg12 cuboctahedra, corners with eight equivalent AgAg8Pd4 cuboctahedra, edges with eight equivalent PdAg12 cuboctahedra, edges with sixteen equivalent AgAg8Pd4 cuboctahedra, faces with four equivalent PdAg12 cuboctahedra, and faces with fourteen AgAg8Pd4 cuboctahedra. There are eight shorter (2.90 Å) and four longer (2.91 Å) Pd–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Pd and eight Ag atoms to form AgAg8Pd4 cuboctahedra that share corners with twelve equivalent AgAg8Pd4 cuboctahedra, edges with eight equivalent PdAg12 cuboctahedra, edges with sixteen AgAg8Pd4 cuboctahedra, faces with four equivalent PdAg12 cuboctahedra, and faces with fourteen AgAg8Pd4 cuboctahedra. There are four shorter (2.90 Å) and four longer (2.91 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded to four equivalent Pd and eight equivalent Ag atoms to form AgAg8Pd4 cuboctahedra that share corners with four equivalent AgAg8Pd4 cuboctahedra, corners with eight equivalent PdAg12 cuboctahedra, edges with twenty-four AgAg8Pd4 cuboctahedra, faces with six equivalent PdAg12 cuboctahedra, and faces with twelve AgAg8Pd4 cuboctahedra.