Materials Data on H5C2S2N3 by Materials Project
S2C2N3H5 is beta Plutonium-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two aminothiol molecules, two hydrogen molecules, two isothiocyanatocyanamide molecules, two methanimine molecules, and two CNH4S2 clusters. In each CNH4S2 cluster, C4+ is bonded in a distorted single-bond geometry to one H1+ and two S2- atoms. The C–H bond length is 1.09 Å. There is one shorter (1.68 Å) and one longer (1.72 Å) C–S bond length. N3- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. The N–H bond length is 1.03 Å. The N–S bond length is 1.55 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.38 Å. 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 N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and two H1+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to one C4+ and one N3- atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1662665
- Report Number(s):
- mp-1181569
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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