Materials Data on BC2N by Materials Project

doi:10.17188/1325052

Title: Materials Data on BC2N by Materials Project

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Abstract

BC2N is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. B3+ is bonded to four equivalent C atoms to form BC4 tetrahedra that share corners with four equivalent BC4 tetrahedra and corners with eight equivalent NC4 tetrahedra. All B–C bond lengths are 1.58 Å. C is bonded to two equivalent B3+ and two equivalent N3- atoms to form corner-sharing CB2N2 tetrahedra. Both C–N bond lengths are 1.57 Å. N3- is bonded to four equivalent C atoms to form NC4 tetrahedra that share corners with four equivalent NC4 tetrahedra and corners with eight equivalent BC4 tetrahedra.

Publication Date:: 2020-07-14

Other Number(s):: mp-1008523

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; B-C-N; BC2N; crystal structure

OSTI Identifier:: 1325052

DOI:: https://doi.org/10.17188/1325052

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                    Materials Data on BC2N by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1325052.

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                    Materials Data on BC2N by Materials Project.  United States.  doi:https://doi.org/10.17188/1325052

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                    2020.  
"Materials Data on BC2N by Materials Project".  United States.  doi:https://doi.org/10.17188/1325052.  https://www.osti.gov/servlets/purl/1325052. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1325052,

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

  
  abstractNote = {BC2N is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. B3+ is bonded to four equivalent C atoms to form BC4 tetrahedra that share corners with four equivalent BC4 tetrahedra and corners with eight equivalent NC4 tetrahedra. All B–C bond lengths are 1.58 Å. C is bonded to two equivalent B3+ and two equivalent N3- atoms to form corner-sharing CB2N2 tetrahedra. Both C–N bond lengths are 1.57 Å. N3- is bonded to four equivalent C atoms to form NC4 tetrahedra that share corners with four equivalent NC4 tetrahedra and corners with eight equivalent BC4 tetrahedra.},

  doi          = {10.17188/1325052},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1325052

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Materials Data on BC2N by Materials Project

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BC2N crystallizes in the orthorhombic P222_1 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 1.58 Å. Both B–N bond lengths are 1.59 Å. There are two inequivalent C sites. In the first 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.more »« less
Materials Data on BC2N by Materials Project

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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.more »« less
Materials Data on BC2N by Materials Project

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BC2N crystallizes in the monoclinic C2 space group. The structure is three-dimensional. B3+ is bonded in a 3-coordinate geometry to two C and one N3- atom. There is one shorter (1.59 Å) and one longer (1.82 Å) B–C bond length. The B–N bond length is 1.46 Å. There are two inequivalent C sites. In the first C site, C is bonded in a 2-coordinate geometry to one B3+, one C, and one N3- atom. The C–C bond length is 1.57 Å. The C–N bond length is 1.43 Å. In the second C site, C is bonded in a distorted single-bondmore »« less
Materials Data on BC2N by Materials Project

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BC2N crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to two equivalent C and one N3- atom. Both B–C bond lengths are 1.60 Å. The B–N bond length is 1.42 Å. C is bonded to one B3+, two equivalent C, and one N3- atom to form distorted corner-sharing CBC2N tetrahedra. There is one shorter (1.57 Å) and one longer (1.60 Å) C–C bond length. The C–N bond length is 1.47 Å. N3- is bonded in a trigonal planar geometry to one B3+ and two equivalent C atoms.
Materials Data on BC2N by Materials Project

Dataset

BC2N crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal non-coplanar geometry to one C and two equivalent N3- atoms. The B–C bond length is 1.59 Å. Both B–N bond lengths are 1.59 Å. In the second B3+ site, B3+ is bonded in a trigonal non-coplanar geometry to three C atoms. There is two shorter (1.56 Å) and one longer (1.58 Å) B–C bond length. There are three inequivalent C sites. In the first C site, C is bonded to onemore »« less

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