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-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-558354
- 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; H10C3S3N; C-H-N-S
- OSTI Identifier:
- 1270297
- DOI:
- https://doi.org/10.17188/1270297
Citation Formats
The Materials Project. Materials Data on H10C3S3N by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1270297.
The Materials Project. Materials Data on H10C3S3N by Materials Project. United States. doi:https://doi.org/10.17188/1270297
The Materials Project. 2020.
"Materials Data on H10C3S3N by Materials Project". United States. doi:https://doi.org/10.17188/1270297. https://www.osti.gov/servlets/purl/1270297. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1270297,
title = {Materials Data on H10C3S3N by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1270297},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}