Materials Data on NiAu3 by Materials Project

Abstract

Au3Ni is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni3+ is bonded to twelve equivalent Au1- atoms to form NiAu12 cuboctahedra that share corners with six equivalent NiAu12 cuboctahedra, corners with twelve equivalent AuNi4Au8 cuboctahedra, edges with eighteen equivalent AuNi4Au8 cuboctahedra, faces with eight equivalent NiAu12 cuboctahedra, and faces with twelve equivalent AuNi4Au8 cuboctahedra. All Ni–Au bond lengths are 2.84 Å. Au1- is bonded to four equivalent Ni3+ and eight equivalent Au1- atoms to form distorted AuNi4Au8 cuboctahedra that share corners with four equivalent NiAu12 cuboctahedra, corners with fourteen equivalent AuNi4Au8 cuboctahedra, edges with six equivalent NiAu12 cuboctahedra, edges with twelve equivalent AuNi4Au8 cuboctahedra, faces with four equivalent NiAu12 cuboctahedra, and faces with sixteen equivalent AuNi4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.78–2.89 Å.