Materials Data on CsHS by Materials Project

Abstract

HSCs crystallizes in the tetragonal I4/m 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 four equivalent H1+ and four equivalent S2- atoms. All Cs–H bond lengths are 3.24 Å. All Cs–S bond lengths are 3.75 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to four equivalent H1+ and four equivalent S2- atoms. All Cs–H bond lengths are 3.30 Å. All Cs–S bond lengths are 3.72 Å. H1+ is bonded in a distorted single-bond geometry to four Cs1+ and one S2- atom. The H–S bond length is 1.36 Å. S2- is bonded in a single-bond geometry to four Cs1+ and one H1+ atom.