Materials Data on KH3CSN2O by Materials Project

Abstract

KCN2H3SO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to one N2-, four H1+, two equivalent S2-, and three equivalent O2- atoms. The K–N bond length is 2.84 Å. There are a spread of K–H bond distances ranging from 2.63–2.93 Å. There are one shorter (3.50 Å) and one longer (3.72 Å) K–S bond lengths. There are one shorter (3.02 Å) and two longer (3.20 Å) K–O bond lengths. C4+ is bonded in a linear geometry to one N2- and one O2- atom. The C–N bond length is 1.19 Å. The C–O bond length is 1.21 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a bent 150 degrees geometry to one C4+ and one H1+ atom. The N–H bond length is 1.04 Å. In the second N2- site, N2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S2- atom. The N–S bond length is 1.58 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two equivalent K1+ and one H1+ atom. The H–H bond length is 0.76 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two equivalent K1+ and one H1+ atom. S2- is bonded in a single-bond geometry to two equivalent K1+ and one N2- atom. O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C4+ atom.