Materials Data on CsHSO2 by Materials Project

Abstract

Cs2H2SO4S crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one Cs2H2SO4 framework. In the Cs2H2SO4 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to four equivalent H1+ and six O2- atoms. There are two shorter (3.24 Å) and two longer (3.40 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.16–3.74 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.51 Å. H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to four Cs1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one S2+ atom.