Materials Data on AlAg4 by Materials Project

Abstract

Ag4Al crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Ag sites. In the first Ag site, Ag is bonded to nine Ag and three equivalent Al atoms to form distorted AgAl3Ag9 cuboctahedra that share corners with six equivalent AlAg6 cuboctahedra, corners with twelve AgAl3Ag9 cuboctahedra, edges with six equivalent AlAg6 cuboctahedra, edges with eighteen AgAl3Ag9 cuboctahedra, and faces with twelve AgAl3Ag9 cuboctahedra. There are six shorter (2.95 Å) and three longer (2.96 Å) Ag–Ag bond lengths. All Ag–Al bond lengths are 2.79 Å. In the second Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with three equivalent AlAg6 cuboctahedra, corners with nine AgAl3Ag9 cuboctahedra, edges with three equivalent AlAg6 cuboctahedra, edges with twenty-one AgAl3Ag9 cuboctahedra, and faces with eighteen AgAl3Ag9 cuboctahedra. There are six shorter (2.95 Å) and three longer (2.96 Å) Ag–Ag bond lengths. In the third Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with three equivalent AlAg6 cuboctahedra, corners with nine AgAl3Ag9 cuboctahedra, edges with three equivalent AlAg6 cuboctahedra, edges with twenty-one AgAl3Ag9 cuboctahedra, and faces with eighteen AgAl3Ag9 cuboctahedra. There are six shorter (2.95 Å) and three longer (2.96 Å) Ag–Ag bond lengths. In the fourth Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with three equivalent AlAg6 cuboctahedra, corners with nine AgAg12 cuboctahedra, edges with three equivalent AlAg6 cuboctahedra, edges with twenty-one AgAg12 cuboctahedra, and faces with eighteen AgAg12 cuboctahedra. There are six shorter (2.95 Å) and six longer (2.96 Å) Ag–Ag bond lengths. In the fifth Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with three equivalent AlAg6 cuboctahedra, corners with nine AgAl3Ag9 cuboctahedra, edges with three equivalent AlAg6 cuboctahedra, edges with twenty-one AgAl3Ag9 cuboctahedra, and faces with eighteen AgAl3Ag9 cuboctahedra. There are six shorter (2.95 Å) and six longer (2.96 Å) Ag–Ag bond lengths. Al is bonded to six equivalent Ag atoms to form distorted AlAg6 cuboctahedra that share corners with eighteen AgAl3Ag9 cuboctahedra, edges with six equivalent AlAg6 cuboctahedra, and edges with eighteen AgAl3Ag9 cuboctahedra.