Materials Data on K2MoH2S2O9 by Materials Project

Abstract

K2MoH2S2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.25 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.34 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.97 Å. Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 2.16–2.61 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 0.98 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. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.47 Å) and two longer (1.53 Å) S–O bond length. In the second S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one S4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one S4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mo6+, and one S4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+, one Mo6+, and one S4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mo6+, and one S4+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms.