Materials Data on H6CNF by Materials Project

doi:10.17188/1267710

Title: Materials Data on H6CNF by Materials Project

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Abstract

CNH6F crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three CNH6F sheets oriented in the (0, 0, 1) direction. C2- is bonded in a tetrahedral geometry to one N3- and three equivalent H1+ atoms. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to one C2- and three equivalent H1+ atoms. All N–H bond lengths are 1.06 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.63 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent H1+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-554051

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; H6CNF; C-F-H-N

OSTI Identifier:: 1267710

DOI:: https://doi.org/10.17188/1267710

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                    The Materials Project. Materials Data on H6CNF by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267710.

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                    The Materials Project. Materials Data on H6CNF by Materials Project.  United States.  doi:https://doi.org/10.17188/1267710

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                    The Materials Project. 2020.  
"Materials Data on H6CNF by Materials Project".  United States.  doi:https://doi.org/10.17188/1267710.  https://www.osti.gov/servlets/purl/1267710. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1267710,

  title        = {Materials Data on H6CNF by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CNH6F crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three CNH6F sheets oriented in the (0, 0, 1) direction. C2- is bonded in a tetrahedral geometry to one N3- and three equivalent H1+ atoms. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to one C2- and three equivalent H1+ atoms. All N–H bond lengths are 1.06 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.63 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent H1+ atoms.},

  doi          = {10.17188/1267710},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1267710

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