Materials Data on CuAu3 by Materials Project

Abstract

Au3Cu 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 Cu1+ atoms to form distorted AuCu4Au8 cuboctahedra that share corners with four equivalent CuAu12 cuboctahedra, corners with fourteen equivalent AuCu4Au8 cuboctahedra, edges with six equivalent CuAu12 cuboctahedra, edges with twelve equivalent AuCu4Au8 cuboctahedra, faces with four equivalent CuAu12 cuboctahedra, and faces with sixteen equivalent AuCu4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.81–2.91 Å. There are two shorter (2.85 Å) and two longer (2.88 Å) Au–Cu bond lengths. Cu1+ is bonded to twelve equivalent Au+0.33- atoms to form CuAu12 cuboctahedra that share corners with six equivalent CuAu12 cuboctahedra, corners with twelve equivalent AuCu4Au8 cuboctahedra, edges with eighteen equivalent AuCu4Au8 cuboctahedra, faces with eight equivalent CuAu12 cuboctahedra, and faces with twelve equivalent AuCu4Au8 cuboctahedra.