Materials Data on H3CSN2 by Materials Project
Abstract
CN2H3S crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen thiourea molecules. C4+ is bonded in a distorted trigonal planar geometry to two N+2.50- and one S2- atom. There is one shorter (1.29 Å) and one longer (1.36 Å) C–N bond length. The C–S bond length is 1.78 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. In the second N+2.50- site, N+2.50- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.36 Å. S2- is bonded in a distorted water-like geometry to one C4+ and one H1+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-706559
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; H3CSN2; C-H-N-S
- OSTI Identifier:
- 1286210
- DOI:
- https://doi.org/10.17188/1286210
Citation Formats
The Materials Project. Materials Data on H3CSN2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1286210.
The Materials Project. Materials Data on H3CSN2 by Materials Project. United States. doi:https://doi.org/10.17188/1286210
The Materials Project. 2020.
"Materials Data on H3CSN2 by Materials Project". United States. doi:https://doi.org/10.17188/1286210. https://www.osti.gov/servlets/purl/1286210. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1286210,
title = {Materials Data on H3CSN2 by Materials Project},
author = {The Materials Project},
abstractNote = {CN2H3S crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen thiourea molecules. C4+ is bonded in a distorted trigonal planar geometry to two N+2.50- and one S2- atom. There is one shorter (1.29 Å) and one longer (1.36 Å) C–N bond length. The C–S bond length is 1.78 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. In the second N+2.50- site, N+2.50- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.36 Å. S2- is bonded in a distorted water-like geometry to one C4+ and one H1+ atom.},
doi = {10.17188/1286210},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}