Materials Data on Sb2S3 by Materials Project

Abstract

Sb2S3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Sb2S3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent SbS6 octahedra, edges with three equivalent SbS6 octahedra, and edges with four equivalent SbS5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sb–S bond distances ranging from 2.48–2.87 Å. In the second Sb3+ site, Sb3+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share corners with two equivalent SbS5 square pyramids, edges with four equivalent SbS6 octahedra, and edges with three equivalent SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.55–3.21 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Sb3+ atoms. In the second S2- site, S2- is bonded to five Sb3+ atoms to form distorted edge-sharing SSb5 square pyramids. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms.