Materials Data on CIF7 by Materials Project

doi:10.17188/1203784

Title: Materials Data on CIF7 by Materials Project

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Abstract

CF3IF4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four fluoroform molecules and four IF4 clusters. In each IF4 cluster, I5+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of I–F bond distances ranging from 1.95–1.97 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one I5+ atom.

Authors:: The Materials Project

Publication Date:: Tue Jul 21 00:00:00 EDT 2020

Other Number(s):: mp-29409

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; CIF7; C-F-I

OSTI Identifier:: 1203784

DOI:: https://doi.org/10.17188/1203784

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                    The Materials Project. Materials Data on CIF7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203784.

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                    The Materials Project. Materials Data on CIF7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203784

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                    The Materials Project. 2020.  
"Materials Data on CIF7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203784.  https://www.osti.gov/servlets/purl/1203784. Pub date:Tue Jul 21 00:00:00 EDT 2020

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@article{osti_1203784,

  title        = {Materials Data on CIF7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CF3IF4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four fluoroform molecules and four IF4 clusters. In each IF4 cluster, I5+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of I–F bond distances ranging from 1.95–1.97 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one I5+ atom.},

  doi          = {10.17188/1203784},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 21 00:00:00 EDT 2020},

  month        = {Tue Jul 21 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1203784

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