Materials Data on BH7N2 by Materials Project

doi:10.17188/1201816

Title: Materials Data on BH7N2 by Materials Project

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Abstract

N2H4BH3 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of eight ammonia molecules and eight BNH5 clusters. In each BNH5 cluster, B3+ is bonded in a tetrahedral geometry to one N3- and three H+0.43+ atoms. The B–N bond length is 1.59 Å. There is one shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. N3- is bonded in a 3-coordinate geometry to one B3+ and two H+0.43+ atoms. There is one shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. There are five inequivalent H+0.43+ sites. In the first H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B3+ atom. In the second H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B3+ atom. In the third H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B3+ atom. In the fourth H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one N3- atom.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-27612

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; BH7N2; B-H-N

OSTI Identifier:: 1201816

DOI:: https://doi.org/10.17188/1201816

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                    The Materials Project. Materials Data on BH7N2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201816.

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                    The Materials Project. Materials Data on BH7N2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1201816

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                    The Materials Project. 2020.  
"Materials Data on BH7N2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1201816.  https://www.osti.gov/servlets/purl/1201816. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1201816,

  title        = {Materials Data on BH7N2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {N2H4BH3 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of eight ammonia molecules and eight BNH5 clusters. In each BNH5 cluster, B3+ is bonded in a tetrahedral geometry to one N3- and three H+0.43+ atoms. The B–N bond length is 1.59 Å. There is one shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. N3- is bonded in a 3-coordinate geometry to one B3+ and two H+0.43+ atoms. There is one shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. There are five inequivalent H+0.43+ sites. In the first H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B3+ atom. In the second H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B3+ atom. In the third H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B3+ atom. In the fourth H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one N3- atom.},

  doi          = {10.17188/1201816},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1201816

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