CaAu5 crystallizes in the cubic F-43m space group. Ca(1) is bonded in a 16-coordinate geometry to four equivalent Au(2) and twelve equivalent Au(1) atoms. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded to three equivalent Ca(1), three equivalent Au(2), and six equivalent Au(1) atoms to form distorted AuCa3Au9 cuboctahedra that share corners with eighteen equivalent Au(1)Ca3Au9 cuboctahedra, corners with three equivalent Au(2)Ca4Au12 tetrahedra, edges with six equivalent Au(1)Ca3Au9 cuboctahedra, faces with eighteen equivalent Au(1)Ca3Au9 cuboctahedra, and faces with seven equivalent Au(2)Ca4Au12 tetrahedra. In the second Au site, Au(2) is bonded to four equivalent Ca(1) and twelve equivalent Au(1) atoms to form distorted AuCa4Au12 tetrahedra that share corners with twelve equivalent Au(1)Ca3Au9 cuboctahedra, faces with twenty-eight equivalent Au(1)Ca3Au9 cuboctahedra, and faces with twelve equivalent Au(2)Ca4Au12 tetrahedra.
CaAu5 crystallizes in the cubic F-43m space group. Ca(1) is bonded in a 16-coordinate geometry to four equivalent Au(2) and twelve equivalent Au(1) atoms. All Ca(1)-Au(2) bond lengths are 3.38 Å. All Ca(1)-Au(1) bond lengths are 3.23 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded to three equivalent Ca(1), three equivalent Au(2), and six equivalent Au(1) atoms to form distorted AuCa3Au9 cuboctahedra that share corners with eighteen equivalent Au(1)Ca3Au9 cuboctahedra, corners with three equivalent Au(2)Ca4Au12 tetrahedra, edges with six equivalent Au(1)Ca3Au9 cuboctahedra, faces with eighteen equivalent Au(1)Ca3Au9 cuboctahedra, and faces with seven equivalent Au(2)Ca4Au12 tetrahedra. All Au(1)-Au(2) bond lengths are 3.23 Å. There are three shorter (2.75 Å) and three longer (2.76 Å) Au(1)-Au(1) bond lengths. In the second Au site, Au(2) is bonded to four equivalent Ca(1) and twelve equivalent Au(1) atoms to form distorted AuCa4Au12 tetrahedra that share corners with twelve equivalent Au(1)Ca3Au9 cuboctahedra, faces with twenty-eight equivalent Au(1)Ca3Au9 cuboctahedra, and faces with twelve equivalent Au(2)Ca4Au12 tetrahedra.