Materials Data on Ag3Bi8S13 by Materials Project

Abstract

Ag3Bi8S13 crystallizes in the monoclinic C2/m 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 a cornercorner with one AgS6 octahedra, corners with four BiS6 octahedra, edges with two equivalent AgS6 octahedra, and edges with ten BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Ag–S bond distances ranging from 2.67–2.99 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 BiS5 square pyramids, edges with two equivalent AgS6 octahedra, and edges with six equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.53 Å) and four longer (2.91 Å) Ag–S bond lengths. There are four inequivalent Bi+2.88+ sites. In the first Bi+2.88+ site, Bi+2.88+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with three BiS6 octahedra, edges with three equivalent AgS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Bi–S bond distances ranging from 2.70–3.01 Å. In the second Bi+2.88+ site, Bi+2.88+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four BiS6 octahedra, edges with five equivalent AgS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Bi–S bond distances ranging from 2.79–2.90 Å. In the third Bi+2.88+ site, Bi+2.88+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one AgS6 octahedra, corners with three BiS6 octahedra, corners with two equivalent BiS5 square pyramids, edges with two equivalent AgS6 octahedra, and edges with five BiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–53°. There are a spread of Bi–S bond distances ranging from 2.66–3.09 Å. In the fourth Bi+2.88+ site, Bi+2.88+ is bonded to five S2- atoms to form BiS5 square pyramids that share corners with two equivalent AgS6 octahedra, corners with two equivalent BiS6 octahedra, edges with three equivalent AgS6 octahedra, and edges with four equivalent BiS5 square pyramids. The corner-sharing octahedra tilt angles range from 13–64°. There are a spread of Bi–S bond distances ranging from 2.63–2.87 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+ and four equivalent Bi+2.88+ atoms to form SAg2Bi4 octahedra that share corners with four equivalent SAg2Bi4 octahedra, corners with two equivalent SAgBi4 square pyramids, and edges with twelve SAg2Bi4 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second S2- site, S2- is bonded to one Ag1+ and three Bi+2.88+ atoms to form distorted SAgBi3 tetrahedra that share a cornercorner with one SAg2Bi4 octahedra, corners with six SAg2Bi3 square pyramids, corners with three equivalent SAgBi3 tetrahedra, and edges with three equivalent SAg2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded to two equivalent Ag1+ and four Bi+2.88+ atoms to form SAg2Bi4 octahedra that share corners with five SAg2Bi4 octahedra, edges with ten SAg2Bi4 octahedra, and edges with two equivalent SAgBi4 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth S2- site, S2- is bonded to two equivalent Ag1+ and three equivalent Bi+2.88+ atoms to form distorted SAg2Bi3 square pyramids that share corners with two equivalent SAg2Bi3 square pyramids, corners with four equivalent SAgBi3 tetrahedra, edges with five equivalent SAg2Bi3 square pyramids, and edges with three equivalent SAgBi3 tetrahedra. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Bi+2.88+ atoms. In the sixth S2- site, S2- is bonded to two equivalent Ag1+ and four Bi+2.88+ atoms to form SAg2Bi4 octahedra that share corners with three equivalent SAg2Bi4 octahedra, corners with two equivalent SAgBi4 square pyramids, a cornercorner with one SAgBi3 tetrahedra, edges with seven SAg2Bi4 octahedra, and edges with three equivalent SAgBi4 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the seventh S2- site, S2- is bonded to one Ag1+ and four Bi+2.88+ atoms to form SAgBi4 square pyramids that share corners with three SAg2Bi4 octahedra, corners with two equivalent SAgBi3 tetrahedra, edges with five SAg2Bi4 octahedra, and edges with two equivalent SAgBi4 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°.