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Title: Materials Data on H7C2SNO by Materials Project

Abstract

C2NH7SO crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight (amino-hydroxy-methyl-$l^{4}-sulfanyl)methane molecules. there are two inequivalent C sites. In the first C site, C is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. In the second C site, C is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. N3- is bonded in a water-like geometry to one H1+ and one S2- atom. The N–H bond length is 1.03 Å. The N–S bond length is 1.54 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bondmore » geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. S2- is bonded in a 2-coordinate geometry to two C, one N3-, and one O2- atom. The S–O bond length is 1.47 Å. O2- is bonded in a single-bond geometry to one S2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1197067
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; H7C2SNO; C-H-N-O-S
OSTI Identifier:
1663613
DOI:
https://doi.org/10.17188/1663613

Citation Formats

The Materials Project. Materials Data on H7C2SNO by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663613.
The Materials Project. Materials Data on H7C2SNO by Materials Project. United States. doi:https://doi.org/10.17188/1663613
The Materials Project. 2020. "Materials Data on H7C2SNO by Materials Project". United States. doi:https://doi.org/10.17188/1663613. https://www.osti.gov/servlets/purl/1663613. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1663613,
title = {Materials Data on H7C2SNO by Materials Project},
author = {The Materials Project},
abstractNote = {C2NH7SO crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight (amino-hydroxy-methyl-$l^{4}-sulfanyl)methane molecules. there are two inequivalent C sites. In the first C site, C is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. In the second C site, C is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. N3- is bonded in a water-like geometry to one H1+ and one S2- atom. The N–H bond length is 1.03 Å. The N–S bond length is 1.54 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. S2- is bonded in a 2-coordinate geometry to two C, one N3-, and one O2- atom. The S–O bond length is 1.47 Å. O2- is bonded in a single-bond geometry to one S2- atom.},
doi = {10.17188/1663613},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}