Materials Data on Si3N4 by Materials Project

doi:10.17188/1195914

Title: Materials Data on Si3N4 by Materials Project

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Abstract

Si3N4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six equivalent N3- atoms to form SiN6 octahedra that share corners with six equivalent SiN4 tetrahedra and edges with six equivalent SiN6 octahedra. All Si–N bond lengths are 1.89 Å. In the second Si4+ site, Si4+ is bonded to four equivalent N3- atoms to form corner-sharing SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Si–N bond lengths are 1.79 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to four Si4+ atoms.

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-2075

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; Si3N4; N-Si

OSTI Identifier:: 1195914

DOI:: https://doi.org/10.17188/1195914

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                    The Materials Project. Materials Data on Si3N4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1195914.

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                    The Materials Project. Materials Data on Si3N4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1195914

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                    The Materials Project. 2020.  
"Materials Data on Si3N4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1195914.  https://www.osti.gov/servlets/purl/1195914. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1195914,

  title        = {Materials Data on Si3N4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Si3N4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six equivalent N3- atoms to form SiN6 octahedra that share corners with six equivalent SiN4 tetrahedra and edges with six equivalent SiN6 octahedra. All Si–N bond lengths are 1.89 Å. In the second Si4+ site, Si4+ is bonded to four equivalent N3- atoms to form corner-sharing SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Si–N bond lengths are 1.79 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to four Si4+ atoms.},

  doi          = {10.17188/1195914},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1195914

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