Materials Data on H10C3S3N by Materials Project

Abstract

C3NH10S3 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two C3NH10S3 clusters. there are three inequivalent C+0.33- sites. In the first C+0.33- site, C+0.33- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the second C+0.33- site, C+0.33- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the third C+0.33- site, C+0.33- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to three C+0.33- and one H1+ atom. The N–H bond length is 1.09 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one S2- atom. The H–S bond length is 2.06 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one H1+ and one S2- atom. The S–S bond length is 2.05 Å. In the second S2- site, S2- is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.05 Å) and one longer (2.13 Å) S–S bond lengths. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two S2- atoms.