Materials Data on H3CCl by Materials Project

doi:10.17188/1676300

Title: Materials Data on H3CCl by Materials Project

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Abstract

CH3Cl is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four chloromethane molecules. C2- is bonded in a tetrahedral geometry to three H1+ and one Cl1- atom. All C–H bond lengths are 1.10 Å. The C–Cl bond length is 1.79 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Cl1- is bonded in a single-bond geometry to one C2- atom.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1078233

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; H3CCl; C-Cl-H

OSTI Identifier:: 1676300

DOI:: https://doi.org/10.17188/1676300

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                    The Materials Project. Materials Data on H3CCl by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1676300.

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                    The Materials Project. Materials Data on H3CCl by Materials Project.  United States.  doi:https://doi.org/10.17188/1676300

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                    The Materials Project. 2020.  
"Materials Data on H3CCl by Materials Project".  United States.  doi:https://doi.org/10.17188/1676300.  https://www.osti.gov/servlets/purl/1676300. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1676300,

  title        = {Materials Data on H3CCl by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CH3Cl is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four chloromethane molecules. C2- is bonded in a tetrahedral geometry to three H1+ and one Cl1- atom. All C–H bond lengths are 1.10 Å. The C–Cl bond length is 1.79 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Cl1- is bonded in a single-bond geometry to one C2- atom.},

  doi          = {10.17188/1676300},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1676300

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