Materials Data on K2HS2NO7 by Materials Project

Abstract

K2NHS2O7 crystallizes in the monoclinic P2_1/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 seven O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.09 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.44 Å. N1- is bonded in a distorted trigonal non-coplanar geometry to one H1+, one S6+, and one O2- atom. The N–H bond length is 1.03 Å. The N–S bond length is 1.72 Å. The N–O bond length is 1.46 Å. H1+ is bonded in a single-bond geometry to one N1- atom. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.67 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to one N1- and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one N1-, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom.