Materials Data on KHCS2N by Materials Project

Abstract

KCNHS2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.64 Å. C4+ is bonded in a distorted trigonal planar geometry to one N2- and two S2- atoms. The C–N bond length is 1.36 Å. There is one shorter (1.69 Å) and one longer (1.73 Å) C–S bond length. N2- is bonded in a 3-coordinate geometry to one C4+, one N2-, and one H1+ atom. The N–N bond length is 1.38 Å. The N–H bond length is 1.03 Å. H1+ is bonded in a single-bond geometry to one N2- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent K1+ and one C4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent K1+ and one C4+ atom.