Materials Data on CsSbS6 by Materials Project

Abstract

CsSbS6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S+0.67- atoms. There are a spread of Cs–S bond distances ranging from 3.62–4.03 Å. Sb3+ is bonded in a see-saw-like geometry to four S+0.67- atoms. There are a spread of Sb–S bond distances ranging from 2.42–2.74 Å. There are six inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 3-coordinate geometry to one Cs1+, one Sb3+, and one S+0.67- atom. The S–S bond length is 2.06 Å. In the second S+0.67- site, S+0.67- is bonded in a 3-coordinate geometry to one Cs1+ and two S+0.67- atoms. The S–S bond length is 2.08 Å. In the third S+0.67- site, S+0.67- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Sb3+ atoms. In the fourth S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Sb3+, and one S+0.67- atom. The S–S bond length is 2.06 Å. In the fifth S+0.67- site, S+0.67- is bonded in a 3-coordinate geometry to one Cs1+ and two S+0.67- atoms. The S–S bond length is 2.07 Å. In the sixth S+0.67- site, S+0.67- is bonded in a distorted water-like geometry to two S+0.67- atoms.