Materials Data on AgBiS2 by Materials Project

Abstract

AgBiS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.81 Å) and two longer (2.92 Å) Ag–S bond lengths. Bi3+ is bonded to six equivalent S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.81 Å) and two longer (2.85 Å) Bi–S bond lengths. 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 0–2°. 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 0–2°. There are two shorter (2.81 Å) and one longer (2.85 Å) S–Bi bond lengths. 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 octahedra tilt angles range from 0–2°. There are two shorter (2.81 Å) and one longer (2.92 Å) S–Ag bond lengths. There are two shorter (2.81 Å) and one longer (2.85 Å) S–Bi bond lengths.