Materials Data on BC2N by Materials Project

doi:10.17188/1278962

Title: Materials Data on BC2N by Materials Project

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Abstract

BC2N crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. B3+ is bonded to two equivalent C and two equivalent N3- atoms to form BC2N2 tetrahedra that share corners with four equivalent BC2N2 tetrahedra and corners with eight equivalent CC2N2 tetrahedra. Both B–C bond lengths are 1.59 Å. Both B–N bond lengths are 1.58 Å. There are two inequivalent C sites. In the first C site, C is bonded to two equivalent B3+ and two equivalent C atoms to form distorted CB2C2 tetrahedra that share corners with four equivalent CB2C2 tetrahedra and corners with eight equivalent NB2C2 tetrahedra. Both C–C bond lengths are 1.53 Å. In the second C site, C is bonded to two equivalent C and two equivalent N3- atoms to form distorted CC2N2 tetrahedra that share corners with four equivalent CC2N2 tetrahedra and corners with eight equivalent BC2N2 tetrahedra. Both C–N bond lengths are 1.58 Å. N3- is bonded to two equivalent B3+ and two equivalent C atoms to form NB2C2 tetrahedra that share corners with four equivalent NB2C2 tetrahedra and corners with eight equivalent CB2C2 tetrahedra.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-629458

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; BC2N; B-C-N

OSTI Identifier:: 1278962

DOI:: https://doi.org/10.17188/1278962

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                    The Materials Project. Materials Data on BC2N by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1278962.

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                    The Materials Project. Materials Data on BC2N by Materials Project.  United States.  doi:https://doi.org/10.17188/1278962

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                    The Materials Project. 2020.  
"Materials Data on BC2N by Materials Project".  United States.  doi:https://doi.org/10.17188/1278962.  https://www.osti.gov/servlets/purl/1278962. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1278962,

  title        = {Materials Data on BC2N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BC2N crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. B3+ is bonded to two equivalent C and two equivalent N3- atoms to form BC2N2 tetrahedra that share corners with four equivalent BC2N2 tetrahedra and corners with eight equivalent CC2N2 tetrahedra. Both B–C bond lengths are 1.59 Å. Both B–N bond lengths are 1.58 Å. There are two inequivalent C sites. In the first C site, C is bonded to two equivalent B3+ and two equivalent C atoms to form distorted CB2C2 tetrahedra that share corners with four equivalent CB2C2 tetrahedra and corners with eight equivalent NB2C2 tetrahedra. Both C–C bond lengths are 1.53 Å. In the second C site, C is bonded to two equivalent C and two equivalent N3- atoms to form distorted CC2N2 tetrahedra that share corners with four equivalent CC2N2 tetrahedra and corners with eight equivalent BC2N2 tetrahedra. Both C–N bond lengths are 1.58 Å. N3- is bonded to two equivalent B3+ and two equivalent C atoms to form NB2C2 tetrahedra that share corners with four equivalent NB2C2 tetrahedra and corners with eight equivalent CB2C2 tetrahedra.},

  doi          = {10.17188/1278962},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1278962

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