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Title: Materials Data on H15C5S2N3O5 by Materials Project

Abstract

C5N3H15S2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight C5N3H15S2O5 clusters. there are five inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–O bond length is 1.32 Å. In the second C+1.60+ site, C+1.60+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C+1.60+ site, C+1.60+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C+1.60+ site, C+1.60+ 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 1.78 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a trigonal non-coplanarmore » 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. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.63 Å) N–S bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C+1.60+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to three C+1.60+ atoms. There are fifteen 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 linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60+ atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60+ atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one C+1.60+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. Both S–O bond lengths are 1.46 Å. In the second S2- site, S2- is bonded to one C+1.60+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. There are five 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 bent 120 degrees geometry to one H1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one C+1.60+ and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-1199789
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; H15C5S2N3O5; C-H-N-O-S
OSTI Identifier:
1676834
DOI:
https://doi.org/10.17188/1676834

Citation Formats

The Materials Project. Materials Data on H15C5S2N3O5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1676834.
The Materials Project. Materials Data on H15C5S2N3O5 by Materials Project. United States. doi:https://doi.org/10.17188/1676834
The Materials Project. 2019. "Materials Data on H15C5S2N3O5 by Materials Project". United States. doi:https://doi.org/10.17188/1676834. https://www.osti.gov/servlets/purl/1676834. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1676834,
title = {Materials Data on H15C5S2N3O5 by Materials Project},
author = {The Materials Project},
abstractNote = {C5N3H15S2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight C5N3H15S2O5 clusters. there are five inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–O bond length is 1.32 Å. In the second C+1.60+ site, C+1.60+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C+1.60+ site, C+1.60+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C+1.60+ site, C+1.60+ 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 1.78 Å. In the fifth C+1.60+ site, C+1.60+ 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. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.63 Å) N–S bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C+1.60+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to three C+1.60+ atoms. There are fifteen 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 linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60+ atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60+ atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one C+1.60+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. Both S–O bond lengths are 1.46 Å. In the second S2- site, S2- is bonded to one C+1.60+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. There are five 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 bent 120 degrees geometry to one H1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one C+1.60+ and one H1+ atom.},
doi = {10.17188/1676834},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}