Materials Data on Si3N4 by Materials Project

doi:10.17188/1316765

Title: Materials Data on Si3N4 by Materials Project

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Abstract

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.

Publication Date:: 2020-07-14

Other Number(s):: mp-988

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; crystal structure; N-Si; Si3N4

OSTI Identifier:: 1316765

DOI:: https://doi.org/10.17188/1316765

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                    Materials Data on Si3N4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316765.

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                    Materials Data on Si3N4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1316765

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                    2020.  
"Materials Data on Si3N4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1316765.  https://www.osti.gov/servlets/purl/1316765. Pub date:Tue Jul 14 20:00:00 EDT 2020

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@article{osti_1316765,

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

  
  abstractNote = {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.},

  doi          = {10.17188/1316765},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1316765

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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 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 trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.76 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.75 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. Inmore »« less
Materials Data on Si3N4 by Materials Project

Dataset

Si3N4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted see-saw-like geometry to four N3- atoms. There are a spread of Si–N bond distances ranging from 1.79–2.12 Å. In the second Si4+ site, Si4+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing SiN5 trigonal bipyramids. There are a spread of Si–N bond distances ranging from 1.77–1.94 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distortedmore »« 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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