Materials Data on KB(CF3)4 by Materials Project

doi:10.17188/1751961

Title: Materials Data on KB(CF3)4 by Materials Project

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Abstract

K(CF3)4B crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four boron molecules and one K(CF3)4 framework. In the K(CF3)4 framework, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.65–3.22 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.38 Å. In the second C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.37–1.39 Å. In the third C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) C–F bond length. In the fourth C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.38 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one C2+ atom. In the second F1- site, F1- is bonded in a distortedmore »« less

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1202400

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; B-C-F-K; KB(CF3)4; crystal structure

OSTI Identifier:: 1751961

DOI:: https://doi.org/10.17188/1751961

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                    Materials Data on KB(CF3)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751961.

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                    Materials Data on KB(CF3)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751961

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                    2020.  
"Materials Data on KB(CF3)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751961.  https://www.osti.gov/servlets/purl/1751961. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1751961,

  title        = {Materials Data on KB(CF3)4 by Materials Project},

  
  abstractNote = {K(CF3)4B crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four boron molecules and one K(CF3)4 framework. In the K(CF3)4 framework, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.65–3.22 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.38 Å. In the second C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.37–1.39 Å. In the third C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) C–F bond length. In the fourth C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.38 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one C2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one C2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C2+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one C2+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one C2+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom.},

  doi          = {10.17188/1751961},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1751961

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