Materials Data on Ag3Au by Materials Project

Abstract

AuAg3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Au is bonded to twelve Ag atoms to form AuAg12 cuboctahedra that share corners with four equivalent AuAg12 cuboctahedra, corners with eight equivalent AgAg8Au4 cuboctahedra, edges with eight equivalent AuAg12 cuboctahedra, edges with sixteen equivalent AgAg8Au4 cuboctahedra, faces with four equivalent AuAg12 cuboctahedra, and faces with fourteen AgAg8Au4 cuboctahedra. There are eight shorter (2.94 Å) and four longer (2.95 Å) Au–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Au and eight Ag atoms to form distorted AgAg8Au4 cuboctahedra that share corners with twelve equivalent AgAg8Au4 cuboctahedra, edges with eight equivalent AuAg12 cuboctahedra, edges with sixteen AgAg8Au4 cuboctahedra, faces with four equivalent AuAg12 cuboctahedra, and faces with fourteen AgAg8Au4 cuboctahedra. There are four shorter (2.94 Å) and four longer (2.95 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded to four equivalent Au and eight equivalent Ag atoms to form distorted AgAg8Au4 cuboctahedra that share corners with four equivalent AgAg8Au4 cuboctahedra, corners with eight equivalent AuAg12 cuboctahedra, edges with twenty-four AgAg8Au4 cuboctahedra, faces with six equivalent AuAg12 cuboctahedra, and faces with twelve AgAg8Au4 cuboctahedra.