Materials Data on C2S2NCl3 by Materials Project
C2NS2Cl3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two C2NS2Cl3 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted bent 120 degrees geometry to one S2- and one Cl1- atom. The C–S bond length is 1.70 Å. The C–Cl bond length is 1.69 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 1.32 Å. The C–Cl bond length is 1.71 Å. N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.61 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N1-, one S2-, and two equivalent Cl1- atoms. The S–S bond length is 2.05 Å. There are one shorter (2.92 Å) and one longer (3.21 Å) S–Cl bond lengths. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one C4+, one S2-, and one Cl1- atom. The S–Cl bond length is 2.82 Å. There are three 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 3-coordinate geometry to three S2- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.