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Title: Materials Data on H9C3S2NO3 by Materials Project

Abstract

C3NH9S2O3 is T-50 Boron-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ~{n}-[hydroxy(dimethyl)-$l^{4}-sulfanyl]methanesulfonamide molecules. there are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.78 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.78 Å. In the third C+1.33+ site, C+1.33+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.77 Å. N3- is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.63 Å) N–S bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In themore » third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to one C+1.33+, one N3-, and two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two C+1.33+, one N3-, and one O2- atom. The S–O bond length is 1.46 Å. There are three 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.« less

Authors:
Publication Date:
Other Number(s):
mp-1196312
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; H9C3S2NO3; C-H-N-O-S
OSTI Identifier:
1711317
DOI:
https://doi.org/10.17188/1711317

Citation Formats

The Materials Project. Materials Data on H9C3S2NO3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1711317.
The Materials Project. Materials Data on H9C3S2NO3 by Materials Project. United States. doi:https://doi.org/10.17188/1711317
The Materials Project. 2019. "Materials Data on H9C3S2NO3 by Materials Project". United States. doi:https://doi.org/10.17188/1711317. https://www.osti.gov/servlets/purl/1711317. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1711317,
title = {Materials Data on H9C3S2NO3 by Materials Project},
author = {The Materials Project},
abstractNote = {C3NH9S2O3 is T-50 Boron-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ~{n}-[hydroxy(dimethyl)-$l^{4}-sulfanyl]methanesulfonamide molecules. there are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.78 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.78 Å. In the third C+1.33+ site, C+1.33+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.77 Å. N3- is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.63 Å) N–S bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to one C+1.33+, one N3-, and two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two C+1.33+, one N3-, and one O2- atom. The S–O bond length is 1.46 Å. There are three 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.},
doi = {10.17188/1711317},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}