Materials Data on BC7 by Materials Project

doi:10.17188/1732379

Title: Materials Data on BC7 by Materials Project

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Abstract

BC7 is beta beryllia-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. B3+ is bonded to four equivalent C+0.43- atoms to form BC4 tetrahedra that share corners with four equivalent BC4 tetrahedra and corners with eight equivalent CC4 tetrahedra. All B–C bond lengths are 1.65 Å. There are four inequivalent C+0.43- sites. In the first C+0.43- site, C+0.43- is bonded to four equivalent C+0.43- atoms to form corner-sharing CC4 tetrahedra. All C–C bond lengths are 1.54 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. Both C–C bond lengths are 1.56 Å. In the third C+0.43- site, C+0.43- is bonded to two equivalent B3+ and two equivalent C+0.43- atoms to form corner-sharing CB2C2 tetrahedra. Both C–C bond lengths are 1.53 Å. In the fourth C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form CC4 tetrahedra that share corners with four equivalent BC4 tetrahedra and corners with eight CC4 tetrahedra.

Authors:: The Materials Project

Publication Date:: Mon May 04 00:00:00 EDT 2020

Other Number(s):: mp-1078935

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:: 1732379

DOI:: https://doi.org/10.17188/1732379

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                    The Materials Project. Materials Data on BC7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1732379.

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                    The Materials Project. Materials Data on BC7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732379

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                    The Materials Project. 2020.  
"Materials Data on BC7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732379.  https://www.osti.gov/servlets/purl/1732379. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1732379,

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

  author       = {The Materials Project},

  abstractNote = {BC7 is beta beryllia-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. B3+ is bonded to four equivalent C+0.43- atoms to form BC4 tetrahedra that share corners with four equivalent BC4 tetrahedra and corners with eight equivalent CC4 tetrahedra. All B–C bond lengths are 1.65 Å. There are four inequivalent C+0.43- sites. In the first C+0.43- site, C+0.43- is bonded to four equivalent C+0.43- atoms to form corner-sharing CC4 tetrahedra. All C–C bond lengths are 1.54 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. Both C–C bond lengths are 1.56 Å. In the third C+0.43- site, C+0.43- is bonded to two equivalent B3+ and two equivalent C+0.43- atoms to form corner-sharing CB2C2 tetrahedra. Both C–C bond lengths are 1.53 Å. In the fourth C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form CC4 tetrahedra that share corners with four equivalent BC4 tetrahedra and corners with eight CC4 tetrahedra.},

  doi          = {10.17188/1732379},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon May 04 00:00:00 EDT 2020},

  month        = {Mon May 04 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1732379

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