Materials Data on H7C2S2N4ClO3 by Materials Project

doi:10.17188/1677018

Title: Materials Data on H7C2S2N4ClO3 by Materials Project

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Abstract

(C2N4H7S2O3)2Cl2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and four C2N4H7S2O3 clusters. In each C2N4H7S2O3 cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one N1- and two S2- atoms. The C–N bond length is 1.30 Å. There is one shorter (1.74 Å) and one longer (1.80 Å) C–S bond length. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N1- and one S2- atom. There is one shorter (1.31 Å) and one longer (1.35 Å) C–N bond length. The C–S bond length is 1.73 Å. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N1- site, N1- is bonded in a 2-coordinate geometry to one C4+, one N1-, and one H1+ atom. The N–N bond length is 1.36 Å. The N–H bond length is 1.06 Å. In the third N1- site, N1- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1201712

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; H7C2S2N4ClO3; C-Cl-H-N-O-S

OSTI Identifier:: 1677018

DOI:: https://doi.org/10.17188/1677018

Citation Formats


                    The Materials Project. Materials Data on H7C2S2N4ClO3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1677018.

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                    The Materials Project. Materials Data on H7C2S2N4ClO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677018

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                    The Materials Project. 2019.  
"Materials Data on H7C2S2N4ClO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677018.  https://www.osti.gov/servlets/purl/1677018. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1677018,

  title        = {Materials Data on H7C2S2N4ClO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(C2N4H7S2O3)2Cl2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and four C2N4H7S2O3 clusters. In each C2N4H7S2O3 cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one N1- and two S2- atoms. The C–N bond length is 1.30 Å. There is one shorter (1.74 Å) and one longer (1.80 Å) C–S bond length. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N1- and one S2- atom. There is one shorter (1.31 Å) and one longer (1.35 Å) C–N bond length. The C–S bond length is 1.73 Å. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N1- site, N1- is bonded in a 2-coordinate geometry to one C4+, one N1-, and one H1+ atom. The N–N bond length is 1.36 Å. The N–H bond length is 1.06 Å. In the third N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ and one N1- atom. In the fourth N1- site, N1- is bonded in a trigonal planar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.60 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one N1- and one O2- atom. The H–O bond length is 1.66 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to two C4+ atoms. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to one C4+, one N1-, and two O2- atoms. Both S–O bond lengths are 1.44 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 distorted water-like geometry to three H1+ atoms.},

  doi          = {10.17188/1677018},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1677018

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