Materials Data on BH2N by Materials Project

doi:10.17188/1203955

Title: Materials Data on BH2N by Materials Project

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Abstract

BNH2 is beta-prime cadmium gold-derived structured and crystallizes in the tetragonal P4_32_12 space group. The structure is zero-dimensional and consists of four borazine molecules. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two N3- and one H atom. Both B–N bond lengths are 1.43 Å. The B–H bond length is 1.20 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to two equivalent N3- and one H atom. Both B–N bond lengths are 1.43 Å. The B–H bond length is 1.20 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two B3+ and one H atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two equivalent B3+ and one H atom. The N–H bond length is 1.02 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B3+ atom. In the second H site, H is bonded in a single-bond geometry to one N3- atom. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-29475

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; BH2N; B-H-N

OSTI Identifier:: 1203955

DOI:: https://doi.org/10.17188/1203955

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                    The Materials Project. Materials Data on BH2N by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203955.

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                    The Materials Project. Materials Data on BH2N by Materials Project.  United States.  doi:https://doi.org/10.17188/1203955

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                    The Materials Project. 2020.  
"Materials Data on BH2N by Materials Project".  United States.  doi:https://doi.org/10.17188/1203955.  https://www.osti.gov/servlets/purl/1203955. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1203955,

  title        = {Materials Data on BH2N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BNH2 is beta-prime cadmium gold-derived structured and crystallizes in the tetragonal P4_32_12 space group. The structure is zero-dimensional and consists of four borazine molecules. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two N3- and one H atom. Both B–N bond lengths are 1.43 Å. The B–H bond length is 1.20 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to two equivalent N3- and one H atom. Both B–N bond lengths are 1.43 Å. The B–H bond length is 1.20 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two B3+ and one H atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two equivalent B3+ and one H atom. The N–H bond length is 1.02 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B3+ atom. In the second H site, H is bonded in a single-bond geometry to one N3- atom. In the third H site, H is bonded in a single-bond geometry to one B3+ atom. In the fourth H site, H is bonded in a single-bond geometry to one N3- atom.},

  doi          = {10.17188/1203955},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1203955

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