Materials Data on K4Mo2H6S2O9 by Materials Project

K4Mo2H6S2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to one S2- and five O2- atoms. The K–S bond length is 3.44 Å. There are a spread of K–O bond distances ranging from 2.81–2.99 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to one H1+, two equivalent S2-, and five O2- atoms. The K–H bond length is 3.09 Å. There are one shorter (3.36 Å) and one longer (3.55 Å) K–S bond lengths. There are a spread of K–O bond distances ranging from 2.76–3.03 Å. Mo6+ is bonded in a tetrahedral geometry to one S2- and three O2- atoms. The Mo–S bond length is 2.26 Å. There are a spread of Mo–O bond distances ranging from 1.78–1.80 Å. There are three inequivalent H1+ sites. In the first 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. In the second 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 third 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 1-coordinate geometry to three K1+ and one Mo6+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Mo6+ atom.