Materials Data on K6H6S6N2O23 by Materials Project

Abstract

K6N2H6S6O23 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 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.02 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.14 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.17 Å. N3+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.44 Å. There are three 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. There are three inequivalent S+4.67+ sites. In the first S+4.67+ site, S+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S+4.67+ site, S+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.46 Å. In the third S+4.67+ site, S+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.71 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+4.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+4.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one N3+, and one S+4.67+ atom. In the eleventh O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two equivalent H1+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms.