Materials Data on CS2(NCl)3 by Materials Project

Abstract

CS2(NCl)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four CS2(NCl)3 clusters. In two of the CS2(NCl)3 clusters, C4+ is bonded in a distorted trigonal planar geometry to two N1+ and one Cl1- atom. Both C–N bond lengths are 1.33 Å. The C–Cl bond length is 1.73 Å. There are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.61 Å) and one longer (1.62 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. In the third 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 trigonal non-coplanar geometry to two N1+ and one Cl1- atom. The S–Cl bond length is 2.15 Å. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two N1+ and one Cl1- atom. The S–Cl bond length is 2.17 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 single-bond geometry to one S2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In two of the CS2(NCl)3 clusters, C4+ is bonded in a distorted trigonal planar geometry to two N1+ and one Cl1- atom. Both C–N bond lengths are 1.33 Å. The C–Cl bond length is 1.72 Å. There are three inequivalent N1+ sites. In the first 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 1.61 Å. 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. In the third N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.61 Å) and one longer (1.63 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two N1+ and one Cl1- atom. The S–Cl bond length is 2.19 Å. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two N1+ and one Cl1- atom. The S–Cl bond length is 2.15 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.