Materials Data on Sb2S3 by Materials Project

Sb2S3 is Stibnite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two Sb2S3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.55–3.26 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent SbS6 octahedra, an edgeedge with one SbS6 octahedra, and edges with four SbS5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sb–S bond distances ranging from 2.49–2.86 Å. In the third 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 two equivalent SbS6 octahedra, and edges with three SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.57–3.19 Å. In the fourth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share edges with two equivalent SbS6 octahedra and edges with four SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–2.88 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the third S2- site, S2- is bonded to five Sb3+ atoms to form distorted edge-sharing SSb5 square pyramids. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to three Sb3+ atoms. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the sixth S2- site, S2- is bonded to five Sb3+ atoms to form distorted edge-sharing SSb5 square pyramids.