Materials Data on Cs3BS3 by Materials Project

Abstract

Cs3BS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.46–3.79 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.49–3.69 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to four S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–3.67 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.84 Å) and one longer (1.85 Å) B–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to five Cs1+ and one B3+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to six Cs1+ and one B3+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to five Cs1+ and one B3+ atom.