Materials Data on CaAu5 by Materials Project

Abstract

CaAu5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca2+ is bonded in a 12-coordinate geometry to sixteen Au+0.40- atoms. There are twelve shorter (3.27 Å) and four longer (3.42 Å) Ca–Au bond lengths. There are two inequivalent Au+0.40- sites. In the first Au+0.40- site, Au+0.40- is bonded to three equivalent Ca2+ and nine Au+0.40- atoms to form distorted AuCa3Au9 cuboctahedra that share corners with eighteen equivalent AuCa3Au9 cuboctahedra, corners with three equivalent AuCa4Au12 tetrahedra, edges with six equivalent AuCa3Au9 cuboctahedra, faces with eighteen equivalent AuCa3Au9 cuboctahedra, and faces with seven equivalent AuCa4Au12 tetrahedra. There are a spread of Au–Au bond distances ranging from 2.78–3.27 Å. In the second Au+0.40- site, Au+0.40- is bonded to four equivalent Ca2+ and twelve equivalent Au+0.40- atoms to form distorted AuCa4Au12 tetrahedra that share corners with twelve equivalent AuCa3Au9 cuboctahedra, faces with twenty-eight equivalent AuCa3Au9 cuboctahedra, and faces with twelve equivalent AuCa4Au12 tetrahedra.