Materials Data on C3N4 by Materials Project

doi:10.17188/1272394

Title: Materials Data on C3N4 by Materials Project

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Abstract

C3N4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded to four equivalent N3- atoms to form corner-sharing CN4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All C–N bond lengths are 1.54 Å. In the second C4+ site, C4+ is bonded to six equivalent N3- atoms to form CN6 octahedra that share corners with six equivalent CN4 tetrahedra and edges with six equivalent CN6 octahedra. All C–N bond lengths are 1.66 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to four C4+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-563

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; C3N4; C-N

OSTI Identifier:: 1272394

DOI:: https://doi.org/10.17188/1272394

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                    The Materials Project. Materials Data on C3N4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272394.

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                    The Materials Project. Materials Data on C3N4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1272394

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                    The Materials Project. 2020.  
"Materials Data on C3N4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1272394.  https://www.osti.gov/servlets/purl/1272394. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1272394,

  title        = {Materials Data on C3N4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {C3N4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded to four equivalent N3- atoms to form corner-sharing CN4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All C–N bond lengths are 1.54 Å. In the second C4+ site, C4+ is bonded to six equivalent N3- atoms to form CN6 octahedra that share corners with six equivalent CN4 tetrahedra and edges with six equivalent CN6 octahedra. All C–N bond lengths are 1.66 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to four C4+ atoms.},

  doi          = {10.17188/1272394},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1272394

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