Materials Data on YAg3 by Materials Project

Abstract

YAg3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded to twelve Ag atoms to form YAg12 cuboctahedra that share corners with four equivalent YAg12 cuboctahedra, corners with twenty-four AgY4Ag4 cuboctahedra, edges with eight equivalent YAg12 cuboctahedra, edges with eight equivalent AgY4Ag4 cuboctahedra, faces with four equivalent YAg12 cuboctahedra, and faces with six equivalent AgY4Ag8 cuboctahedra. There are eight shorter (3.07 Å) and four longer (3.14 Å) Y–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Y and four equivalent Ag atoms to form distorted AgY4Ag4 cuboctahedra that share corners with eight equivalent YAg12 cuboctahedra, corners with sixteen AgY4Ag4 cuboctahedra, edges with four equivalent YAg12 cuboctahedra, edges with sixteen AgY4Ag4 cuboctahedra, and faces with six equivalent AgY4Ag4 cuboctahedra. All Ag–Ag bond lengths are 3.07 Å. In the second Ag site, Ag is bonded to four equivalent Y and eight equivalent Ag atoms to form distorted AgY4Ag8 cuboctahedra that share corners with eight equivalent YAg12 cuboctahedra, corners with twenty AgY4Ag4 cuboctahedra, edges with sixteen AgY4Ag4 cuboctahedra, faces with four equivalent AgY4Ag8 cuboctahedra, and faces with six equivalent YAg12 cuboctahedra.