Materials Data on CsBC3NOF9 by Materials Project

doi:10.17188/1268863

Title: Materials Data on CsBC3NOF9 by Materials Project

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Abstract

CsBC3NOF9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to two equivalent O2- and nine F1- atoms. There are one shorter (3.11 Å) and one longer (3.17 Å) Cs–O bond lengths. There are a spread of Cs–F bond distances ranging from 3.11–3.66 Å. B3+ is bonded in a single-bond geometry to one N3- atom. The B–N bond length is 1.61 Å. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ 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 second C+3.33+ site, C+3.33+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.38 Å. In the third C+3.33+ site, C+3.33+ 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. N3- is bonded in a 3-coordinate geometry to one B3+, one N3-, and one O2- atom. The N–N bond length is 1.31 Å. The N–O bond length is 1.29 Å. O2- is bonded in a distorted single-bond geometry to two equivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-555532

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; CsBC3NOF9; B-C-Cs-F-N-O

OSTI Identifier:: 1268863

DOI:: https://doi.org/10.17188/1268863

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                    The Materials Project. Materials Data on CsBC3NOF9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268863.

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                    The Materials Project. Materials Data on CsBC3NOF9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268863

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                    The Materials Project. 2020.  
"Materials Data on CsBC3NOF9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268863.  https://www.osti.gov/servlets/purl/1268863. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1268863,

  title        = {Materials Data on CsBC3NOF9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsBC3NOF9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to two equivalent O2- and nine F1- atoms. There are one shorter (3.11 Å) and one longer (3.17 Å) Cs–O bond lengths. There are a spread of Cs–F bond distances ranging from 3.11–3.66 Å. B3+ is bonded in a single-bond geometry to one N3- atom. The B–N bond length is 1.61 Å. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ 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 second C+3.33+ site, C+3.33+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.38 Å. In the third C+3.33+ site, C+3.33+ 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. N3- is bonded in a 3-coordinate geometry to one B3+, one N3-, and one O2- atom. The N–N bond length is 1.31 Å. The N–O bond length is 1.29 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one N3- atom. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom.},

  doi          = {10.17188/1268863},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1268863

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