Materials Data on H10C5S2N2(O2F3)2 by Materials Project

doi:10.17188/1286546

Title: Materials Data on H10C5S2N2(O2F3)2 by Materials Project

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Abstract

C3H7NH3(CF3)2NS2O4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight fluoroform molecules, four trimethylazanium molecules, and four NS2O4 clusters. In each NS2O4 cluster, N3- is bonded in a bent 120 degrees geometry to two equivalent S2- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) N–S bond length. S2- is bonded in a 3-coordinate geometry to one N3- and two O2- atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. There are four 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 single-bond geometry to one S2- atom. The O–S bond length is 1.46 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. The O–S bond length is 1.44 Å.

Publication Date:: 2020-05-30

Other Number(s):: mp-708184

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-F-H-N-O-S; H10C5S2N2(O2F3)2; crystal structure

OSTI Identifier:: 1286546

DOI:: https://doi.org/10.17188/1286546

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                    Materials Data on H10C5S2N2(O2F3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286546.

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                    Materials Data on H10C5S2N2(O2F3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286546

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                    2020.  
"Materials Data on H10C5S2N2(O2F3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286546.  https://www.osti.gov/servlets/purl/1286546. Pub date:Sat May 30 04:00:00 UTC 2020

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@article{osti_1286546,

  title        = {Materials Data on H10C5S2N2(O2F3)2 by Materials Project},

  
  abstractNote = {C3H7NH3(CF3)2NS2O4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight fluoroform molecules, four trimethylazanium molecules, and four NS2O4 clusters. In each NS2O4 cluster, N3- is bonded in a bent 120 degrees geometry to two equivalent S2- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) N–S bond length. S2- is bonded in a 3-coordinate geometry to one N3- and two O2- atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. There are four 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 single-bond geometry to one S2- atom. The O–S bond length is 1.46 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. The O–S bond length is 1.44 Å.},

  doi          = {10.17188/1286546},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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