Materials Data on Cs2Sb4S7 by Materials Project

Cs2Sb4S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.57–3.95 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 3.59–4.25 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.41–3.23 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.78 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.94 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.39–3.26 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Cs1+ and four Sb3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and two Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Cs1+ and two Sb3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two Sb3+ atoms.