Materials Data on InBiS3 by Materials Project

Abstract

BiInS3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent BiS6 octahedra, edges with three equivalent BiS6 octahedra, and edges with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of In–S bond distances ranging from 2.63–2.75 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three equivalent InS6 octahedra, edges with three equivalent InS6 octahedra, and edges with four equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Bi–S bond distances ranging from 2.71–3.02 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second S2- site, S2- is bonded to three equivalent In3+ and two equivalent Bi3+ atoms to form edge-sharing SIn3Bi2 square pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent In3+ and one Bi3+ atom.