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Title: Materials Data on H6C3S(NO)2 by Materials Project

Abstract

C3H6S(NO)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 34277-67-3 molecules. there are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a 2-coordinate geometry to one N3-, one S2-, and one O2- atom. The C–N bond length is 1.37 Å. The C–S bond length is 1.78 Å. The C–O bond length is 1.23 Å. In the second C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.79 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.42 Å) C–N bond length. The C–O bond length is 1.25 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C2+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C2+ and one H1+more » atom. The N–H bond length is 1.02 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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 C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. S2- is bonded in a water-like geometry to two C2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C2+ atom.« less

Publication Date:
Other Number(s):
mp-1195319
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; H6C3S(NO)2; C-H-N-O-S
OSTI Identifier:
1724987
DOI:
https://doi.org/10.17188/1724987

Citation Formats

The Materials Project. Materials Data on H6C3S(NO)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1724987.
The Materials Project. Materials Data on H6C3S(NO)2 by Materials Project. United States. doi:https://doi.org/10.17188/1724987
The Materials Project. 2019. "Materials Data on H6C3S(NO)2 by Materials Project". United States. doi:https://doi.org/10.17188/1724987. https://www.osti.gov/servlets/purl/1724987. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1724987,
title = {Materials Data on H6C3S(NO)2 by Materials Project},
author = {The Materials Project},
abstractNote = {C3H6S(NO)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 34277-67-3 molecules. there are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a 2-coordinate geometry to one N3-, one S2-, and one O2- atom. The C–N bond length is 1.37 Å. The C–S bond length is 1.78 Å. The C–O bond length is 1.23 Å. In the second C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.79 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.42 Å) C–N bond length. The C–O bond length is 1.25 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C2+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C2+ and one H1+ atom. The N–H bond length is 1.02 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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 C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. S2- is bonded in a water-like geometry to two C2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C2+ atom.},
doi = {10.17188/1724987},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}