Materials Data on CdH4S2O5 by Materials Project

Abstract

CdH4SO5S crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrogen sulfide molecules and two CdH4SO5 ribbons oriented in the (0, 1, 0) direction. In each CdH4SO5 ribbon, Cd2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.33–2.44 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.48 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.