Materials Data on B5H7 by Materials Project

doi:10.17188/1286238

Title: Materials Data on B5H7 by Materials Project

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Abstract

B3H5(BH)2 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules and eight B3H5 clusters. In each B3H5 cluster, there are two inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to two H+0.43+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the second B+0.60- site, B+0.60- is bonded in a distorted trigonal non-coplanar geometry to three H+0.43+ atoms. There is one shorter (1.18 Å) and two longer (1.35 Å) B–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 B+0.60- atom. The H–B bond length is 1.19 Å. In the second H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B+0.60- atom. In the third H+0.43+ site, H+0.43+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the fourth H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B+0.60- atom. In the fifth H+0.43+ site, H+0.43+ is bonded in an L-shaped geometry to two B+0.60- atoms. The H–B bond length is 1.33 Å.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-706630

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; B5H7; B-H

OSTI Identifier:: 1286238

DOI:: https://doi.org/10.17188/1286238

Citation Formats


                    The Materials Project. Materials Data on B5H7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286238.

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                    The Materials Project. Materials Data on B5H7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286238

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                    The Materials Project. 2020.  
"Materials Data on B5H7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286238.  https://www.osti.gov/servlets/purl/1286238. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1286238,

  title        = {Materials Data on B5H7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {B3H5(BH)2 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules and eight B3H5 clusters. In each B3H5 cluster, there are two inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to two H+0.43+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the second B+0.60- site, B+0.60- is bonded in a distorted trigonal non-coplanar geometry to three H+0.43+ atoms. There is one shorter (1.18 Å) and two longer (1.35 Å) B–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 B+0.60- atom. The H–B bond length is 1.19 Å. In the second H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B+0.60- atom. In the third H+0.43+ site, H+0.43+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the fourth H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B+0.60- atom. In the fifth H+0.43+ site, H+0.43+ is bonded in an L-shaped geometry to two B+0.60- atoms. The H–B bond length is 1.33 Å.},

  doi          = {10.17188/1286238},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1286238

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