Materials Data on C10S(Cl4O)3 by Materials Project

doi:10.17188/1757807

Title: Materials Data on C10S(Cl4O)3 by Materials Project

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Abstract

(CCl)8CCl2CSO3Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-two chloromethane molecules, four dichloromethane molecules, and four CSO3Cl2 clusters. In each CSO3Cl2 cluster, C2+ is bonded in a bent 120 degrees geometry to one O2- and one Cl1- atom. The C–O bond length is 1.45 Å. The C–Cl bond length is 1.75 Å. S2- is bonded in a distorted tetrahedral geometry to three O2- and one Cl1- atom. There is two shorter (1.43 Å) and one longer (1.62 Å) S–O bond length. The S–Cl bond length is 2.04 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 bent 120 degrees geometry to one C2+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C2+ atom.

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1214681

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; C10S(Cl4O)3; C-Cl-O-S

OSTI Identifier:: 1757807

DOI:: https://doi.org/10.17188/1757807

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                    The Materials Project. Materials Data on C10S(Cl4O)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1757807.

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                    The Materials Project. Materials Data on C10S(Cl4O)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1757807

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                    The Materials Project. 2020.  
"Materials Data on C10S(Cl4O)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1757807.  https://www.osti.gov/servlets/purl/1757807. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1757807,

  title        = {Materials Data on C10S(Cl4O)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(CCl)8CCl2CSO3Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-two chloromethane molecules, four dichloromethane molecules, and four CSO3Cl2 clusters. In each CSO3Cl2 cluster, C2+ is bonded in a bent 120 degrees geometry to one O2- and one Cl1- atom. The C–O bond length is 1.45 Å. The C–Cl bond length is 1.75 Å. S2- is bonded in a distorted tetrahedral geometry to three O2- and one Cl1- atom. There is two shorter (1.43 Å) and one longer (1.62 Å) S–O bond length. The S–Cl bond length is 2.04 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 bent 120 degrees geometry to one C2+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C2+ atom.},

  doi          = {10.17188/1757807},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1757807

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