Materials Data on BC7 by Materials Project

doi:10.17188/1682814

Title: Materials Data on BC7 by Materials Project

Dataset

Abstract

BC7 is beta beryllia-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. B3+ is bonded to four C+0.43- atoms to form BC4 tetrahedra that share corners with six equivalent BC4 tetrahedra and corners with six CC4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.63 Å) B–C bond length. There are seven inequivalent C+0.43- sites. In the first C+0.43- site, C+0.43- is bonded to one B3+ and three equivalent C+0.43- atoms to form corner-sharing CBC3 tetrahedra. All C–C bond lengths are 1.55 Å. In the second C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form corner-sharing CC4 tetrahedra. There is three shorter (1.56 Å) and one longer (1.57 Å) C–C bond length. In the third C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form corner-sharing CC4 tetrahedra. All C–C bond lengths are 1.55 Å. In the fourth C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form corner-sharing CC4 tetrahedra. The C–C bond length is 1.55 Å. In the fifth C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form CC4 tetrahedra that share corners with three equivalent BC4 tetrahedra and corners with nine CC4 tetrahedra. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1080030

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; BC7; B-C

OSTI Identifier:: 1682814

DOI:: https://doi.org/10.17188/1682814

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                    The Materials Project. Materials Data on BC7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1682814.

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                    The Materials Project. Materials Data on BC7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1682814

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                    The Materials Project. 2020.  
"Materials Data on BC7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1682814.  https://www.osti.gov/servlets/purl/1682814. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1682814,

  title        = {Materials Data on BC7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BC7 is beta beryllia-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. B3+ is bonded to four C+0.43- atoms to form BC4 tetrahedra that share corners with six equivalent BC4 tetrahedra and corners with six CC4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.63 Å) B–C bond length. There are seven inequivalent C+0.43- sites. In the first C+0.43- site, C+0.43- is bonded to one B3+ and three equivalent C+0.43- atoms to form corner-sharing CBC3 tetrahedra. All C–C bond lengths are 1.55 Å. In the second C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form corner-sharing CC4 tetrahedra. There is three shorter (1.56 Å) and one longer (1.57 Å) C–C bond length. In the third C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form corner-sharing CC4 tetrahedra. All C–C bond lengths are 1.55 Å. In the fourth C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form corner-sharing CC4 tetrahedra. The C–C bond length is 1.55 Å. In the fifth C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form CC4 tetrahedra that share corners with three equivalent BC4 tetrahedra and corners with nine CC4 tetrahedra. In the sixth C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form CC4 tetrahedra that share corners with three equivalent BC4 tetrahedra and corners with nine CC4 tetrahedra. The C–C bond length is 1.50 Å. In the seventh C+0.43- site, C+0.43- is bonded to three equivalent B3+ and one C+0.43- atom to form distorted corner-sharing CB3C tetrahedra.},

  doi          = {10.17188/1682814},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1682814

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