Materials Data on C2SClO4F3 by Materials Project

doi:10.17188/1268914

Title: Materials Data on C2SClO4F3 by Materials Project

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Abstract

CF3SO3C(O)Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight fluoroform molecules and eight CSO4Cl clusters. In each CSO4Cl cluster, C4+ is bonded in a distorted trigonal planar geometry to two O2- and one Cl1- atom. There is one shorter (1.20 Å) and one longer (1.39 Å) C–O bond length. The C–Cl bond length is 1.73 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.43 Å) and one longer (1.66 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 S4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. Cl1- is bonded in a single-bond geometry to one C4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-06-01

Other Number(s):: mp-555625

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; C2SClO4F3; C-Cl-F-O-S

OSTI Identifier:: 1268914

DOI:: https://doi.org/10.17188/1268914

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                    The Materials Project. Materials Data on C2SClO4F3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268914.

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                    The Materials Project. Materials Data on C2SClO4F3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268914

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                    The Materials Project. 2020.  
"Materials Data on C2SClO4F3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268914.  https://www.osti.gov/servlets/purl/1268914. Pub date:Mon Jun 01 00:00:00 EDT 2020

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@article{osti_1268914,

  title        = {Materials Data on C2SClO4F3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CF3SO3C(O)Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight fluoroform molecules and eight CSO4Cl clusters. In each CSO4Cl cluster, C4+ is bonded in a distorted trigonal planar geometry to two O2- and one Cl1- atom. There is one shorter (1.20 Å) and one longer (1.39 Å) C–O bond length. The C–Cl bond length is 1.73 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.43 Å) and one longer (1.66 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 S4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. Cl1- is bonded in a single-bond geometry to one C4+ atom.},

  doi          = {10.17188/1268914},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1268914

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