Materials Data on CClF3 by Materials Project

doi:10.17188/1202571

Title: Materials Data on CClF3 by Materials Project

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Abstract

CF3Cl is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four trifluoromethyl chloride molecules. C4+ is bonded in a tetrahedral geometry to one Cl1- and three F1- atoms. The C–Cl bond length is 1.75 Å. All C–F bond lengths are 1.35 Å. Cl1- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-28473

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; CClF3; C-Cl-F

OSTI Identifier:: 1202571

DOI:: https://doi.org/10.17188/1202571

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                    The Materials Project. Materials Data on CClF3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202571.

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                    The Materials Project. Materials Data on CClF3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202571

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                    The Materials Project. 2020.  
"Materials Data on CClF3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202571.  https://www.osti.gov/servlets/purl/1202571. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1202571,

  title        = {Materials Data on CClF3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CF3Cl is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four trifluoromethyl chloride molecules. C4+ is bonded in a tetrahedral geometry to one Cl1- and three F1- atoms. The C–Cl bond length is 1.75 Å. All C–F bond lengths are 1.35 Å. Cl1- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.},

  doi          = {10.17188/1202571},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1202571

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