Materials Data on BH12N4F3 by Materials Project

doi:10.17188/1721983

Title: Materials Data on BH12N4F3 by Materials Project

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Abstract

BNH3F3(NH3)3 is beta Plutonium-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of twelve ammonia molecules and four BNH3F3 clusters. In each BNH3F3 cluster, B3+ is bonded in a tetrahedral geometry to one N3- and three F1- atoms. The B–N bond length is 1.55 Å. There is one shorter (1.42 Å) and two longer (1.43 Å) B–F bond length. N3- is bonded in a tetrahedral geometry to one B3+ and three H1+ atoms. There is one shorter (1.05 Å) and two longer (1.06 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1200814

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; BH12N4F3; B-F-H-N

OSTI Identifier:: 1721983

DOI:: https://doi.org/10.17188/1721983

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                    The Materials Project. Materials Data on BH12N4F3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1721983.

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                    The Materials Project. Materials Data on BH12N4F3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1721983

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                    The Materials Project. 2020.  
"Materials Data on BH12N4F3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1721983.  https://www.osti.gov/servlets/purl/1721983. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1721983,

  title        = {Materials Data on BH12N4F3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BNH3F3(NH3)3 is beta Plutonium-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of twelve ammonia molecules and four BNH3F3 clusters. In each BNH3F3 cluster, B3+ is bonded in a tetrahedral geometry to one N3- and three F1- atoms. The B–N bond length is 1.55 Å. There is one shorter (1.42 Å) and two longer (1.43 Å) B–F bond length. N3- is bonded in a tetrahedral geometry to one B3+ and three H1+ atoms. There is one shorter (1.05 Å) and two longer (1.06 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.},

  doi          = {10.17188/1721983},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1721983

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