Materials Data on H6C3S3NCl3O5 by Materials Project

Abstract

C3NH6S3O5Cl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C3NH6S3O5Cl3 clusters. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted tetrahedral geometry to one S2- and three Cl1- atoms. The C–S bond length is 2.01 Å. There are a spread of C–Cl bond distances ranging from 1.74–1.79 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. In the third C4+ site, C4+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. N1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of N–S bond distances ranging from 1.74–1.77 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one C4+, one N1+, and one O2- atom. The S–O bond length is 1.47 Å. In the second S2- site, S2- is bonded to one C4+, one N1+, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. Both S–O bond lengths are 1.44 Å. In the third S2- site, S2- is bonded to one C4+, one N1+, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.43 Å) and one longer (1.45 Å) S–O bond length. There are five 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 S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, 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 C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.