Materials Data on B5H11 by Materials Project

doi:10.17188/1204927

Title: Materials Data on B5H11 by Materials Project

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Abstract

B5H11 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four B5H11 clusters. there are five inequivalent B+1.80- sites. In the first B+1.80- site, B+1.80- is bonded in a distorted tetrahedral geometry to four H+0.82+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.44 Å. In the second B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H+0.82+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.33 Å. In the third B+1.80- site, B+1.80- is bonded in a distorted bent 120 degrees geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.27 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 H+0.82+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.36 Å. In the fifth B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H+0.82+ atoms. There is two shorter (1.20 Å) and one longer (1.37 Å) B–H bond length. There are eleven inequivalent H+0.82+ sites. In the first H+0.82+ site, H+0.82+ is bonded in an L-shapedmore »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 18 00:00:00 EDT 2017

Other Number(s):: mp-30529

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; B5H11; B-H

OSTI Identifier:: 1204927

DOI:: https://doi.org/10.17188/1204927

Citation Formats


                    The Materials Project. Materials Data on B5H11 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1204927.

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                    The Materials Project. Materials Data on B5H11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204927

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                    The Materials Project. 2017.  
"Materials Data on B5H11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204927.  https://www.osti.gov/servlets/purl/1204927. Pub date:Tue Jul 18 00:00:00 EDT 2017

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@article{osti_1204927,

  title        = {Materials Data on B5H11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {B5H11 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four B5H11 clusters. there are five inequivalent B+1.80- sites. In the first B+1.80- site, B+1.80- is bonded in a distorted tetrahedral geometry to four H+0.82+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.44 Å. In the second B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H+0.82+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.33 Å. In the third B+1.80- site, B+1.80- is bonded in a distorted bent 120 degrees geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.27 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 H+0.82+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.36 Å. In the fifth B+1.80- site, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H+0.82+ atoms. There is two shorter (1.20 Å) and one longer (1.37 Å) B–H bond length. There are eleven inequivalent H+0.82+ sites. In the first H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B+1.80- atoms. In the second H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+1.80- atom. In the third H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+1.80- atom. In the fourth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+1.80- atom. In the fifth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+1.80- atom. In the sixth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+1.80- atom. In the seventh H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B+1.80- atoms. In the eighth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+1.80- atom. In the ninth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B+1.80- atoms. In the tenth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B+1.80- atom. In the eleventh H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B+1.80- atoms.},

  doi          = {10.17188/1204927},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 18 00:00:00 EDT 2017},

  month        = {Tue Jul 18 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1204927

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