Materials Data on LaAg5 by Materials Project

Abstract

LaAg5 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to thirteen Ag atoms. There are a spread of La–Ag bond distances ranging from 3.25–3.63 Å. There are four inequivalent Ag sites. In the first Ag site, Ag is bonded to twelve Ag atoms to form distorted AgAg12 cuboctahedra that share corners with twelve equivalent AgLa3Ag9 cuboctahedra, edges with six equivalent AgAg12 cuboctahedra, and faces with twenty AgLa6Ag6 cuboctahedra. There are six shorter (2.77 Å) and six longer (3.31 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded to six equivalent La and six equivalent Ag atoms to form AgLa6Ag6 cuboctahedra that share corners with twelve equivalent AgLa3Ag9 cuboctahedra, edges with six equivalent AgLa6Ag6 cuboctahedra, and faces with twenty AgAg12 cuboctahedra. All Ag–Ag bond lengths are 2.95 Å. In the third Ag site, Ag is bonded to three equivalent La and nine Ag atoms to form distorted AgLa3Ag9 cuboctahedra that share corners with eighteen AgAg12 cuboctahedra, edges with six equivalent AgLa3Ag9 cuboctahedra, and faces with eighteen AgAg12 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.77–3.32 Å. In the fourth Ag site, Ag is bonded in a distorted single-bond geometry to one La and fifteen Ag atoms. All Ag–Ag bond lengths are 3.41 Å.