Materials Data on CS2NClO2 by Materials Project

Abstract

CNS2O2Cl crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four CNS2O2Cl clusters. C4+ is bonded in a 3-coordinate geometry to one S2-, one O2-, and one Cl1- atom. The C–S bond length is 1.77 Å. The C–O bond length is 1.20 Å. The C–Cl bond length is 1.78 Å. N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.65 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one C4+ and one N5+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to one N5+ and one O2- atom. The S–O bond length is 1.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. Cl1- is bonded in a single-bond geometry to one C4+ atom.