Materials Data on Y2Si3N4O3 by Materials Project

doi:10.17188/1284671

Title: Materials Data on Y2Si3N4O3 by Materials Project

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Abstract

Y2Si3O3N4 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to four equivalent N3- and four O2- atoms. There are two shorter (2.40 Å) and two longer (2.70 Å) Y–N bond lengths. There are a spread of Y–O bond distances ranging from 2.42–2.56 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two equivalent N3- and two O2- atoms to form corner-sharing SiN2O2 tetrahedra. Both Si–N bond lengths are 1.70 Å. There is one shorter (1.66 Å) and one longer (1.70 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four equivalent N3- atoms to form corner-sharing SiN4 tetrahedra. All Si–N bond lengths are 1.74 Å. N3- is bonded in a 2-coordinate geometry to two equivalent Y3+ and two Si4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Si4+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-6941

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; Y2Si3N4O3; N-O-Si-Y

OSTI Identifier:: 1284671

DOI:: https://doi.org/10.17188/1284671

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                    The Materials Project. Materials Data on Y2Si3N4O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1284671.

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                    The Materials Project. Materials Data on Y2Si3N4O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1284671

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                    The Materials Project. 2020.  
"Materials Data on Y2Si3N4O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1284671.  https://www.osti.gov/servlets/purl/1284671. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1284671,

  title        = {Materials Data on Y2Si3N4O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Y2Si3O3N4 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to four equivalent N3- and four O2- atoms. There are two shorter (2.40 Å) and two longer (2.70 Å) Y–N bond lengths. There are a spread of Y–O bond distances ranging from 2.42–2.56 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two equivalent N3- and two O2- atoms to form corner-sharing SiN2O2 tetrahedra. Both Si–N bond lengths are 1.70 Å. There is one shorter (1.66 Å) and one longer (1.70 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four equivalent N3- atoms to form corner-sharing SiN4 tetrahedra. All Si–N bond lengths are 1.74 Å. N3- is bonded in a 2-coordinate geometry to two equivalent Y3+ and two Si4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Si4+ atoms.},

  doi          = {10.17188/1284671},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1284671

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