Materials Data on AgBiS2 by Materials Project

Abstract

AgBiS2 is Caswellsilverite structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with six BiS6 octahedra, edges with six equivalent AgS6 octahedra, and edges with six BiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.80 Å) and three longer (2.82 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded to six equivalent S2- atoms to form AgS6 octahedra that share corners with six equivalent BiS6 octahedra, edges with six equivalent AgS6 octahedra, and edges with six equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ag–S bond lengths are 2.79 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with six AgS6 octahedra, edges with six AgS6 octahedra, and edges with six equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Bi–S bond lengths are 2.85 Å. In the second Bi3+ site, Bi3+ is bonded to six equivalent S2- atoms to form BiS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with six equivalent AgS6 octahedra, and edges with six equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Bi–S bond lengths are 2.86 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S2- site, S2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third S2- site, S2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°.