Materials Data on CIClF4 by Materials Project

doi:10.17188/1269569

Title: Materials Data on CIClF4 by Materials Project

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Abstract

CIClF4 is Ammonia-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight CIClF4 clusters. C is bonded in a trigonal non-coplanar geometry to one I and three F atoms. The C–I bond length is 2.25 Å. There is one shorter (1.33 Å) and two longer (1.34 Å) C–F bond length. I is bonded in a distorted T-shaped geometry to one C, one Cl, and one F atom. The I–Cl bond length is 2.45 Å. The I–F bond length is 2.06 Å. Cl is bonded in a single-bond geometry to one I atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one I atom. In the second F site, F is bonded in a single-bond geometry to one C atom. In the third F site, F is bonded in a single-bond geometry to one C atom.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-556844

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; CIClF4; C-Cl-F-I

OSTI Identifier:: 1269569

DOI:: https://doi.org/10.17188/1269569

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                    The Materials Project. Materials Data on CIClF4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269569.

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                    The Materials Project. Materials Data on CIClF4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269569

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                    The Materials Project. 2020.  
"Materials Data on CIClF4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269569.  https://www.osti.gov/servlets/purl/1269569. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1269569,

  title        = {Materials Data on CIClF4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CIClF4 is Ammonia-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight CIClF4 clusters. C is bonded in a trigonal non-coplanar geometry to one I and three F atoms. The C–I bond length is 2.25 Å. There is one shorter (1.33 Å) and two longer (1.34 Å) C–F bond length. I is bonded in a distorted T-shaped geometry to one C, one Cl, and one F atom. The I–Cl bond length is 2.45 Å. The I–F bond length is 2.06 Å. Cl is bonded in a single-bond geometry to one I atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one I atom. In the second F site, F is bonded in a single-bond geometry to one C atom. In the third F site, F is bonded in a single-bond geometry to one C atom.},

  doi          = {10.17188/1269569},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1269569

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