Materials Data on K3H2S2NO7 by Materials Project

Abstract

(K3H2S2O7)2N2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two ammonia molecules and one K3H2S2O7 framework. In the K3H2S2O7 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.02 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.79 Å. There are a spread of K–O bond distances ranging from 2.71–2.91 Å. In the third 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 2.71–3.02 Å. There are two 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 0.98 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 S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms.