Materials Data on CSNCl by Materials Project
ClSCN crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ClSCN clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal non-coplanar geometry to one N1-, one S2-, and one Cl1- atom. The C–N bond length is 1.49 Å. The C–S bond length is 1.86 Å. The C–Cl bond length is 1.78 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N1- and one Cl1- atom. The C–N bond length is 1.28 Å. The C–Cl bond length is 1.74 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a trigonal non-coplanar geometry to one C4+ and two S2- atoms. There is one shorter (1.72 Å) and one longer (1.74 Å) N–S bond length. In the second N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N1- atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to one C4+ and one N1- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.