Materials Data on AgAu3 by Materials Project

Abstract

Au3Ag is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Au+0.33- sites. In the first Au+0.33- site, Au+0.33- is bonded to eight Au+0.33- and four equivalent Ag1+ atoms to form distorted AuAg4Au8 cuboctahedra that share corners with twelve equivalent AuAg4Au8 cuboctahedra, edges with eight equivalent AgAu12 cuboctahedra, edges with sixteen AuAg4Au8 cuboctahedra, faces with four equivalent AgAu12 cuboctahedra, and faces with fourteen AuAg4Au8 cuboctahedra. There are four shorter (2.94 Å) and four longer (2.96 Å) Au–Au bond lengths. All Au–Ag bond lengths are 2.96 Å. In the second Au+0.33- site, 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 AuAg4Au8 cuboctahedra, corners with eight equivalent AgAu12 cuboctahedra, edges with twenty-four AuAg4Au8 cuboctahedra, faces with six equivalent AgAu12 cuboctahedra, and faces with twelve AuAg4Au8 cuboctahedra. All Au–Ag bond lengths are 2.94 Å. Ag1+ is bonded to twelve Au+0.33- atoms to form AgAu12 cuboctahedra that share corners with four equivalent AgAu12 cuboctahedra, corners with eight equivalent AuAg4Au8 cuboctahedra, edges with eight equivalent AgAu12 cuboctahedra, edges with sixteen equivalent AuAg4Au8 cuboctahedra, faces with four equivalent AgAu12 cuboctahedra, and faces with fourteen AuAg4Au8 cuboctahedra.