Materials Data on AgBiS2 by Materials Project

Abstract

AgBiS2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 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 two equivalent BiS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight BiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ag–S bond distances ranging from 2.77–2.96 Å. In the second Ag1+ site, 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 BiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ag–S bond distances ranging from 2.77–2.96 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 two equivalent AgS6 octahedra, corners with four equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight AgS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Bi–S bond distances ranging from 2.73–2.89 Å. In the second Bi3+ site, Bi3+ is bonded to six 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 AgS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Bi–S bond distances ranging from 2.75–2.86 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ag1+ and three Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the second S2- site, S2- is bonded to three Ag1+ and three Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the third S2- site, S2- is bonded to three Ag1+ and three Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the fourth S2- site, S2- is bonded to three Ag1+ and three Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°.