Materials Data on CS4N4ClO2 by Materials Project

Abstract

CON4S4OCl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four formaldehyde molecules and four N4S4OCl clusters. In each N4S4OCl cluster, there are four inequivalent N+2.50+ sites. In the first N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.63 Å) N–S bond length. In the second N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.63 Å) N–S bond length. In the third N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.63 Å) N–S bond length. In the fourth N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.63 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.50+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.50+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two N+2.50+ atoms. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to two N+2.50+, one O2-, and one Cl1- atom. The S–O bond length is 1.44 Å. The S–Cl bond length is 2.09 Å. O2- is bonded in a single-bond geometry to one S2- atom. Cl1- is bonded in a distorted single-bond geometry to one S2- atom.