Materials Data on BC5 by Materials Project

doi:10.17188/1745387

Title: Materials Data on BC5 by Materials Project

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Abstract

BC5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one BC5 sheet oriented in the (1, 1, -1) direction. B3+ is bonded in a 5-coordinate geometry to five C+0.60- atoms. There are a spread of B–C bond distances ranging from 1.50–1.77 Å. There are five inequivalent C+0.60- sites. In the first C+0.60- site, C+0.60- is bonded in a 1-coordinate geometry to one B3+ and three C+0.60- atoms. There are a spread of C–C bond distances ranging from 1.47–1.63 Å. In the second C+0.60- site, C+0.60- is bonded in a 5-coordinate geometry to one B3+ and four C+0.60- atoms. There is one shorter (1.47 Å) and one longer (1.68 Å) C–C bond length. In the third C+0.60- site, C+0.60- is bonded in a 1-coordinate geometry to two equivalent B3+ and three C+0.60- atoms. There is one shorter (1.47 Å) and one longer (1.63 Å) C–C bond length. In the fourth C+0.60- site, C+0.60- is bonded in a 5-coordinate geometry to five C+0.60- atoms. There is one shorter (1.58 Å) and one longer (1.73 Å) C–C bond length. In the fifth C+0.60- site, C+0.60- is bonded in a distorted single-bond geometry to one B3+ and twomore » C+0.60- atoms.« less

Authors:: The Materials Project

Publication Date:: Sat Apr 28 00:00:00 EDT 2018

Other Number(s):: mp-1095514

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; BC5; B-C

OSTI Identifier:: 1745387

DOI:: https://doi.org/10.17188/1745387

Citation Formats


                    The Materials Project. Materials Data on BC5 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1745387.

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                    The Materials Project. Materials Data on BC5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1745387

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                    The Materials Project. 2018.  
"Materials Data on BC5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1745387.  https://www.osti.gov/servlets/purl/1745387. Pub date:Sat Apr 28 00:00:00 EDT 2018

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@article{osti_1745387,

  title        = {Materials Data on BC5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BC5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one BC5 sheet oriented in the (1, 1, -1) direction. B3+ is bonded in a 5-coordinate geometry to five C+0.60- atoms. There are a spread of B–C bond distances ranging from 1.50–1.77 Å. There are five inequivalent C+0.60- sites. In the first C+0.60- site, C+0.60- is bonded in a 1-coordinate geometry to one B3+ and three C+0.60- atoms. There are a spread of C–C bond distances ranging from 1.47–1.63 Å. In the second C+0.60- site, C+0.60- is bonded in a 5-coordinate geometry to one B3+ and four C+0.60- atoms. There is one shorter (1.47 Å) and one longer (1.68 Å) C–C bond length. In the third C+0.60- site, C+0.60- is bonded in a 1-coordinate geometry to two equivalent B3+ and three C+0.60- atoms. There is one shorter (1.47 Å) and one longer (1.63 Å) C–C bond length. In the fourth C+0.60- site, C+0.60- is bonded in a 5-coordinate geometry to five C+0.60- atoms. There is one shorter (1.58 Å) and one longer (1.73 Å) C–C bond length. In the fifth C+0.60- site, C+0.60- is bonded in a distorted single-bond geometry to one B3+ and two C+0.60- atoms.},

  doi          = {10.17188/1745387},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Apr 28 00:00:00 EDT 2018},

  month        = {Sat Apr 28 00:00:00 EDT 2018}

}

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DOI: https://doi.org/10.17188/1745387

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