Materials Data on CCl3F by Materials Project

doi:10.17188/1199214

Title: Materials Data on CCl3F by Materials Project

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Abstract

CCl3F is Iron carbide-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight trichlorofluoromethane molecules. C4+ is bonded in a tetrahedral geometry to three Cl1- and one F1- atom. All C–Cl bond lengths are 1.77 Å. The C–F bond length is 1.37 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. F1- is bonded in a single-bond geometry to one C4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-23071

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; CCl3F; C-Cl-F

OSTI Identifier:: 1199214

DOI:: https://doi.org/10.17188/1199214

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                    The Materials Project. Materials Data on CCl3F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199214.

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                    The Materials Project. Materials Data on CCl3F by Materials Project.  United States.  doi:https://doi.org/10.17188/1199214

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                    The Materials Project. 2020.  
"Materials Data on CCl3F by Materials Project".  United States.  doi:https://doi.org/10.17188/1199214.  https://www.osti.gov/servlets/purl/1199214. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1199214,

  title        = {Materials Data on CCl3F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CCl3F is Iron carbide-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight trichlorofluoromethane molecules. C4+ is bonded in a tetrahedral geometry to three Cl1- and one F1- atom. All C–Cl bond lengths are 1.77 Å. The C–F bond length is 1.37 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. F1- is bonded in a single-bond geometry to one C4+ atom.},

  doi          = {10.17188/1199214},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1199214

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