Materials Data on Ag3As by Materials Project

Abstract

Ag3As is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to eight Ag1+ and four equivalent As3- atoms to form AgAg8As4 cuboctahedra that share corners with twelve equivalent AgAg8As4 cuboctahedra, edges with eight equivalent AsAg12 cuboctahedra, edges with sixteen AgAg8As4 cuboctahedra, faces with four equivalent AsAg12 cuboctahedra, and faces with fourteen AgAg8As4 cuboctahedra. There are four shorter (2.96 Å) and four longer (2.97 Å) Ag–Ag bond lengths. All Ag–As bond lengths are 2.96 Å. In the second Ag1+ site, Ag1+ is bonded to eight equivalent Ag1+ and four equivalent As3- atoms to form AgAg8As4 cuboctahedra that share corners with four equivalent AgAg8As4 cuboctahedra, corners with eight equivalent AsAg12 cuboctahedra, edges with twenty-four AgAg8As4 cuboctahedra, faces with six equivalent AsAg12 cuboctahedra, and faces with twelve AgAg8As4 cuboctahedra. All Ag–As bond lengths are 2.97 Å. As3- is bonded to twelve Ag1+ atoms to form AsAg12 cuboctahedra that share corners with four equivalent AsAg12 cuboctahedra, corners with eight equivalent AgAg8As4 cuboctahedra, edges with eight equivalent AsAg12 cuboctahedra, edges with sixteen equivalent AgAg8As4 cuboctahedra, faces with four equivalent AsAg12 cuboctahedra, and faces with fourteen AgAg8As4 cuboctahedra.