Materials Data on KCSN by Materials Project
KCNS crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to two N3- and four S2- atoms. There are one shorter (2.78 Å) and one longer (2.94 Å) K–N bond lengths. There are a spread of K–S bond distances ranging from 3.33–3.49 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to two N3- and four S2- atoms. There are one shorter (2.78 Å) and one longer (2.94 Å) K–N bond lengths. There are a spread of K–S bond distances ranging from 3.33–3.49 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.64 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two K1+ and one C4+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two K1+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one C4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one C4+ atom.