Materials Data on H15C5S2N3O5 by Materials Project

doi:10.17188/1676834

Title: Materials Data on H15C5S2N3O5 by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1199789

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; 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.

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                    The Materials Project. Materials Data on H15C5S2N3O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676834

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                    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

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@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}

}

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