Materials Data on Cs2S5O12 by Materials Project

Abstract

(Cs(SO3)2)2S crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one Cs(SO3)2 framework. In the Cs(SO3)2 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted q4 geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.52–3.67 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 3.32–3.56 Å. There are two inequivalent S+4.40+ sites. In the first S+4.40+ site, S+4.40+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All S–O bond lengths are 1.79 Å. In the second S+4.40+ site, S+4.40+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one S+4.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one S+4.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S+4.40+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two S+4.40+ atoms.