Materials Data on Si3N4 by Materials Project

doi:10.17188/1752830

Title: Materials Data on Si3N4 by Materials Project

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Abstract

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Publication Date:: 2019-07-02

Other Number(s):: mp-1244914

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; N-Si; Si3N4; crystal structure

OSTI Identifier:: 1752830

DOI:: https://doi.org/10.17188/1752830

Citation Formats


                    Materials Data on Si3N4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1752830.

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                    Materials Data on Si3N4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1752830

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                    2019.  
"Materials Data on Si3N4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1752830.  https://www.osti.gov/servlets/purl/1752830. Pub date:Tue Jul 02 00:00:00 EDT 2019

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@article{osti_1752830,

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

  
  abstractNote = {Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations},

  doi          = {10.17188/1752830},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1752830

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Materials Data on Si3N4 by Materials Project

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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 rectangularmore »« less
Materials Data on Si3N4 by Materials Project

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Si3N4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Si4+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing SiN5 trigonal bipyramids. There are a spread of Si–N bond distances ranging from 1.75–1.99 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a see-saw-like geometry to four equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three equivalent Si4+ atoms.
Materials Data on Si3N4 by Materials Project

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Si3N4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.75 Å) Si–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three equivalent Si4+ atoms.
Materials Data on Si3N4 by Materials Project

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Si3N4 is Hausmannite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. In the second Si4+ site, Si4+ is bonded to six N3- atoms to form SiN6 octahedra that share corners with eight SiN6 octahedra, corners with four equivalent SiN4 tetrahedra, edges with two equivalent SiN6 octahedra, andmore »« less
Materials Data on Si3N4 by Materials Project

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Si3N4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Si4+ is bonded to four equivalent N3- atoms to form corner-sharing SiN4 tetrahedra. All Si–N bond lengths are 1.76 Å. N3- is bonded in a trigonal planar geometry to three equivalent Si4+ atoms.

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