Materials Data on PAu3 by Materials Project

Abstract

Au3P is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au1+ is bonded to eight equivalent Au1+ and four equivalent P3- atoms to form distorted AuP4Au8 cuboctahedra that share corners with four equivalent PAu12 cuboctahedra, corners with fourteen equivalent AuP4Au8 cuboctahedra, edges with six equivalent PAu12 cuboctahedra, edges with twelve equivalent AuP4Au8 cuboctahedra, faces with four equivalent PAu12 cuboctahedra, and faces with sixteen equivalent AuP4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.90–3.03 Å. There are two shorter (2.87 Å) and two longer (2.98 Å) Au–P bond lengths. P3- is bonded to twelve equivalent Au1+ atoms to form PAu12 cuboctahedra that share corners with six equivalent PAu12 cuboctahedra, corners with twelve equivalent AuP4Au8 cuboctahedra, edges with eighteen equivalent AuP4Au8 cuboctahedra, faces with eight equivalent PAu12 cuboctahedra, and faces with twelve equivalent AuP4Au8 cuboctahedra.