DOI: 10.17188/1718556
title: Materials Data on Ag3Bi7S12 by Materials Project

description: Ag3Bi7S12 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 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 54°. There are two shorter (2.54 Å) and four longer (2.90 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with five BiS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight BiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Ag–S bond distances ranging from 2.63–3.05 Å. There are four 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 BiS6 octahedra, corners with three equivalent AgS6 octahedra, edges with three equivalent AgS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Bi–S bond distances ranging from 2.77–2.98 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent AgS6 octahedra, edges with six equivalent AgS6 octahedra, and edges with six BiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are two shorter (2.81 Å) and four longer (2.87 Å) Bi–S bond lengths. In the third Bi3+ site, Bi3+ is bonded to five S2- atoms to form distorted 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 14–65°. There are a spread of Bi–S bond distances ranging from 2.63–2.85 Å. In the fourth Bi3+ site, Bi3+ 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 4–54°. There are a spread of Bi–S bond distances ranging from 2.66–3.00 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second S2- site, S2- is bonded to one Ag1+ and four Bi3+ atoms to form SAgBi4 square pyramids that share corners with three SAg3Bi3 octahedra, corners with two equivalent SAgBi3 tetrahedra, edges with five SAg3Bi3 octahedra, and edges with two equivalent SAgBi4 square pyramids. The corner-sharing octahedra tilt angles range from 3–5°. In the third S2- site, S2- is bonded to one Ag1+ and three Bi3+ atoms to form distorted SAgBi3 tetrahedra that share a cornercorner with one SAg2Bi4 octahedra, corners with six SAgBi4 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 fourth S2- site, S2- is bonded to three equivalent Ag1+ and three Bi3+ atoms to form SAg3Bi3 octahedra that share corners with four SAg3Bi3 octahedra, a cornercorner with one SAgBi4 square pyramid, edges with ten SAg3Bi3 octahedra, and edges with two equivalent SAgBi4 square pyramids. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth S2- site, S2- is bonded to two equivalent Ag1+ and four Bi3+ atoms to form SAg2Bi4 octahedra that share corners with three SAg3Bi3 octahedra, corners with two equivalent SAgBi4 square pyramids, a cornercorner with one SAgBi3 tetrahedra, edges with seven SAg3Bi3 octahedra, and edges with three equivalent SAgBi4 square pyramids. The corner-sharing octahedra tilt angles range from 0–7°. In the sixth S2- site, S2- is bonded to two equivalent Ag1+ and three equivalent Bi3+ 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.