Materials Data on AgAu3 by Materials Project

Abstract

Au3Ag is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au+0.33- is bonded to eight equivalent Au+0.33- and four equivalent Ag1+ atoms to form distorted AuAg4Au8 cuboctahedra that share corners with four equivalent AgAu12 cuboctahedra, corners with fourteen equivalent AuAg4Au8 cuboctahedra, edges with six equivalent AgAu12 cuboctahedra, edges with twelve equivalent AuAg4Au8 cuboctahedra, faces with four equivalent AgAu12 cuboctahedra, and faces with sixteen equivalent AuAg4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.92–2.96 Å. There are two shorter (2.93 Å) and two longer (2.96 Å) Au–Ag bond lengths. Ag1+ is bonded to twelve equivalent Au+0.33- atoms to form AgAu12 cuboctahedra that share corners with six equivalent AgAu12 cuboctahedra, corners with twelve equivalent AuAg4Au8 cuboctahedra, edges with eighteen equivalent AuAg4Au8 cuboctahedra, faces with eight equivalent AgAu12 cuboctahedra, and faces with twelve equivalent AuAg4Au8 cuboctahedra.