Materials Data on Cs3Sb5S9 by Materials Project
Cs3Sb5S9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.57–4.17 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.59–3.93 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SbS6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sb–S bond distances ranging from 2.61–2.97 Å. In the second Sb3+ site, Sb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SbS6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sb–S bond distances ranging from 2.77–2.81 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.41–2.53 Å. In the fourth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.98 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sb3+ atoms. In the second S2- site, S2- is bonded to four equivalent Cs1+ and two equivalent Sb3+ atoms to form distorted edge-sharing SCs4Sb2 octahedra. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Cs1+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Cs1+ and two Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sb3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and three Sb3+ atoms.