Materials Data on KCeH2S2O9 by Materials Project

Abstract

KCeH2S2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The K–H bond length is 2.98 Å. There are a spread of K–O bond distances ranging from 2.83–3.25 Å. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.44–2.72 Å. There are two 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one K1+, one Ce3+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ce3+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one S6+ atom.