Materials Data on PAu3 by Materials Project

Abstract

Au3P is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded to eight Au1+ and four equivalent P3- atoms to form AuP4Au8 cuboctahedra that share corners with twelve equivalent AuP4Au8 cuboctahedra, edges with eight equivalent PAu12 cuboctahedra, edges with sixteen AuP4Au8 cuboctahedra, faces with four equivalent PAu12 cuboctahedra, and faces with fourteen AuP4Au8 cuboctahedra. There are four shorter (2.88 Å) and four longer (2.94 Å) Au–Au bond lengths. All Au–P bond lengths are 2.94 Å. In the second Au1+ site, Au1+ is bonded to eight equivalent Au1+ and four equivalent P3- atoms to form distorted AuP4Au8 cuboctahedra that share corners with four equivalent AuP4Au8 cuboctahedra, corners with eight equivalent PAu12 cuboctahedra, edges with twenty-four AuP4Au8 cuboctahedra, faces with six equivalent PAu12 cuboctahedra, and faces with twelve AuP4Au8 cuboctahedra. All Au–P bond lengths are 2.88 Å. P3- is bonded to twelve Au1+ atoms to form PAu12 cuboctahedra that share corners with four equivalent PAu12 cuboctahedra, corners with eight equivalent AuP4Au8 cuboctahedra, edges with eight equivalent PAu12 cuboctahedra, edges with sixteen equivalent AuP4Au8 cuboctahedra, faces with four equivalent PAu12 cuboctahedra, and faces with fourteen AuP4Au8 cuboctahedra.