Materials Data on S3N3Cl3O by Materials Project
N3S3OCl3 is alpha boron-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight N3S3OCl3 clusters. In four of the N3S3OCl3 clusters, there are three inequivalent N+3.67+ sites. In the first N+3.67+ site, N+3.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.62 Å) N–S bond length. In the second N+3.67+ site, N+3.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.62 Å) N–S bond length. In the third N+3.67+ site, N+3.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.61 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two N+3.67+ and one Cl1- atom. The S–Cl bond length is 2.16 Å. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two N+3.67+ and one Cl1- atom. The S–Cl bond length is 2.16 Å. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to two N+3.67+, one O2-, and one Cl1- atom. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.05 Å. O2- is bonded in a single-bond geometry to one S2- atom. 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 S2- atom. In four of the N3S3OCl3 clusters, there are three inequivalent N+3.67+ sites. In the first N+3.67+ site, N+3.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.61 Å. In the second N+3.67+ site, N+3.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.62 Å) N–S bond length. In the third N+3.67+ site, N+3.67+ 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 three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two N+3.67+ and one Cl1- atom. The S–Cl bond length is 2.14 Å. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two N+3.67+ and one Cl1- atom. The S–Cl bond length is 2.14 Å. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to two N+3.67+, one O2-, and one Cl1- atom. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.05 Å. O2- is bonded in a single-bond geometry to one S2- atom. 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 S2- atom.