Materials Data on B5H6Br by Materials Project

doi:10.17188/1205312

Title: Materials Data on B5H6Br by Materials Project

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Abstract

(BH)2B3H4Br crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules and eight B3H4Br clusters. In each B3H4Br cluster, there are three inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to one H+0.67+ and one Br1- atom. The B–H bond length is 1.33 Å. The B–Br bond length is 1.95 Å. In the second B+0.60- site, B+0.60- is bonded in a distorted trigonal non-coplanar geometry to three H+0.67+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the third B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to two H+0.67+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are four inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one B+0.60- atom. In the third H+0.67+ site, H+0.67+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the fourth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one B+0.60- atom. Br1- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Thu May 28 00:00:00 EDT 2020

Other Number(s):: mp-30977

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; B5H6Br; B-Br-H

OSTI Identifier:: 1205312

DOI:: https://doi.org/10.17188/1205312

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                    The Materials Project. Materials Data on B5H6Br by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205312.

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                    The Materials Project. Materials Data on B5H6Br by Materials Project.  United States.  doi:https://doi.org/10.17188/1205312

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                    The Materials Project. 2020.  
"Materials Data on B5H6Br by Materials Project".  United States.  doi:https://doi.org/10.17188/1205312.  https://www.osti.gov/servlets/purl/1205312. Pub date:Thu May 28 00:00:00 EDT 2020

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@article{osti_1205312,

  title        = {Materials Data on B5H6Br by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(BH)2B3H4Br crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules and eight B3H4Br clusters. In each B3H4Br cluster, there are three inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to one H+0.67+ and one Br1- atom. The B–H bond length is 1.33 Å. The B–Br bond length is 1.95 Å. In the second B+0.60- site, B+0.60- is bonded in a distorted trigonal non-coplanar geometry to three H+0.67+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the third B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to two H+0.67+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are four inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one B+0.60- atom. In the third H+0.67+ site, H+0.67+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the fourth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one B+0.60- atom. Br1- is bonded in a single-bond geometry to one B+0.60- atom.},

  doi          = {10.17188/1205312},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu May 28 00:00:00 EDT 2020},

  month        = {Thu May 28 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1205312

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