Materials Data on InSbS3 by Materials Project

Abstract

InSbS3 is Krennerite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. In3+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.59–2.81 Å. Sb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.28 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Sb3+ atoms. In the second S2- site, S2- is bonded to two equivalent In3+ and three equivalent Sb3+ atoms to form distorted edge-sharing SIn2Sb3 square pyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent In3+ and one Sb3+ atom.