Materials Data on Si3N4 by Materials Project

doi:10.17188/1732419

Title: Materials Data on Si3N4 by Materials Project

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

Authors:: The Materials Project

Publication Date:: 2019-07-02

Other Number(s):: mp-1245123

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:: 1732419

DOI:: https://doi.org/10.17188/1732419

Citation Formats


                    The Materials Project. Materials Data on Si3N4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1732419.

Copy to clipboard


                    The Materials Project. Materials Data on Si3N4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732419

Copy to clipboard


                    The Materials Project. 2019.  
"Materials Data on Si3N4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732419.  https://www.osti.gov/servlets/purl/1732419. Pub date:Tue Jul 02 00:00:00 EDT 2019

Copy to clipboard


                    
@article{osti_1732419,

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

  author       = {The 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          = {10.17188/1732419},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1732419

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Fabrication and properties of high performance PEEK/Si3N4 nanocomposites
journal, July 2010

Balaji, V.; Tiwari, A. N.; Goyal, R. K.
Journal of Applied Polymer Science, Vol. 119, Issue 1
https://doi.org/10.1002/app.32750

Si3N4-SiC particulate composites: Devitrification of the intergranular phase and its effect on creep
journal, January 1992

Ramoul-Badache, K.; Lancin, M.
Journal of the European Ceramic Society, Vol. 10, Issue 5
https://doi.org/10.1016/0955-2219(92)90011-2

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Si3N4 by Materials Project

Dataset The Materials Project

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

Dataset The Materials Project

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 The Materials Project

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

Dataset The Materials Project

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.
Materials Data on Sr(Si3N4)2 by Materials Project

Dataset The Materials Project

Sr(Si3N4)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten N+2.25- atoms. There are a spread of Sr–N bond distances ranging from 2.70–3.20 Å. There are two inequivalent Si+2.67+ sites. In the first Si+2.67+ site, Si+2.67+ is bonded to four N+2.25- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.78 Å. In the second Si+2.67+ site, Si+2.67+ is bonded in a trigonal non-coplanar geometry to three N+2.25- atoms. There is two shorter (1.75 Å) and one longer (1.76 Å) Si–N bondmore »« less

Similar Records

Title: Materials Data on Si3N4 by Materials Project

Abstract

Citation Formats

Fabrication and properties of high performance PEEK/Si3N4 nanocomposites journal, July 2010

Si3N4-SiC particulate composites: Devitrification of the intergranular phase and its effect on creep journal, January 1992

Fabrication and properties of high performance PEEK/Si3N4 nanocomposites
journal, July 2010

Si3N4-SiC particulate composites: Devitrification of the intergranular phase and its effect on creep
journal, January 1992