Materials Data on B5H9 by Materials Project

doi:10.17188/1204241

Title: Materials Data on B5H9 by Materials Project

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Abstract

B5H9 is Cubic alpha N2-like structured and crystallizes in the tetragonal P4_1 space group. The structure is zero-dimensional and consists of eight boranediylradical molecules and eight BH2 clusters. In each BH2 cluster, there are four inequivalent B+1.80- sites. In the first B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the second B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the third B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the fourth B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+1.80- atom. In the second H1+ site, H1+ is bonded in an L-shaped geometrymore »« less

Authors:: The Materials Project

Publication Date:: Tue Jun 28 00:00:00 EDT 2016

Other Number(s):: mp-29783

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; B5H9; B-H

OSTI Identifier:: 1204241

DOI:: https://doi.org/10.17188/1204241

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                    The Materials Project. Materials Data on B5H9 by Materials Project.  United States: N. p., 2016. 
        Web.  doi:10.17188/1204241.

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                    The Materials Project. Materials Data on B5H9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204241

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                    The Materials Project. 2016.  
"Materials Data on B5H9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204241.  https://www.osti.gov/servlets/purl/1204241. Pub date:Tue Jun 28 00:00:00 EDT 2016

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@article{osti_1204241,

  title        = {Materials Data on B5H9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {B5H9 is Cubic alpha N2-like structured and crystallizes in the tetragonal P4_1 space group. The structure is zero-dimensional and consists of eight boranediylradical molecules and eight BH2 clusters. In each BH2 cluster, there are four inequivalent B+1.80- sites. In the first B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the second B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the third B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the fourth B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+1.80- atom. In the second H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.80- atoms. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+1.80- atom. The H–B bond length is 1.19 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.80- atom. In the fifth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.80- atoms. In the sixth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.80- atoms. In the seventh H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.80- atoms. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.80- atom.},

  doi          = {10.17188/1204241},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jun 28 00:00:00 EDT 2016},

  month        = {Tue Jun 28 00:00:00 EDT 2016}

}

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DOI: https://doi.org/10.17188/1204241

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