Materials Data on AgBi3S5 by Materials Project

Abstract

AgBi3S5 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 (2.58 Å) and four longer (2.91 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 four equivalent BiS6 octahedra, edges with two equivalent AgS6 octahedra, and edges with ten BiS6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two shorter (2.54 Å) and four longer (3.07 Å) Ag–S bond lengths. There are three inequivalent Bi3+ sites. In the first 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 14–64°. There are a spread of Bi–S bond distances ranging from 2.61–2.87 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one AgS6 octahedra, corners with three equivalent 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 9–54°. There are a spread of Bi–S bond distances ranging from 2.70–3.00 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with three equivalent BiS6 octahedra, edges with three equivalent AgS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Bi–S bond distances ranging from 2.75–2.94 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SAg2Bi3 square pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+ and three Bi3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth S2- site, S2- is bonded to one Ag1+ and four Bi3+ atoms to form SAgBi4 square pyramids that share corners with two equivalent SAg2Bi4 octahedra, a cornercorner with one SAgBi4 square pyramid, edges with five equivalent SAg2Bi4 octahedra, and edges with two equivalent SAgBi4 square pyramids. The corner-sharing octahedral tilt angles are 9°. In the fifth S2- site, S2- is bonded to two equivalent Ag1+ and four Bi3+ atoms to form SAg2Bi4 octahedra that share corners with two equivalent SAg2Bi4 octahedra, corners with two equivalent SAgBi4 square pyramids, edges with five equivalent SAg2Bi4 octahedra, and edges with five equivalent SAgBi4 square pyramids. The corner-sharing octahedral tilt angles are 0°.