Materials Data on Y3Si6N11 by Materials Project

doi:10.17188/1745827

Title: Materials Data on Y3Si6N11 by Materials Project

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Abstract

Y3Si6N11 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 2-coordinate geometry to eight N3- atoms. There are a spread of Y–N bond distances ranging from 2.35–2.94 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are four shorter (2.52 Å) and four longer (2.57 Å) Y–N bond lengths. 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 1.72–1.76 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 1.69–1.77 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Y3+ and three Si4+ atoms. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Y3+ and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded to two Y3+more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1029652

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; Y3Si6N11; N-Si-Y

OSTI Identifier:: 1745827

DOI:: https://doi.org/10.17188/1745827

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                    The Materials Project. Materials Data on Y3Si6N11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1745827.

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                    The Materials Project. Materials Data on Y3Si6N11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1745827

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                    The Materials Project. 2020.  
"Materials Data on Y3Si6N11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1745827.  https://www.osti.gov/servlets/purl/1745827. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1745827,

  title        = {Materials Data on Y3Si6N11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Y3Si6N11 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 2-coordinate geometry to eight N3- atoms. There are a spread of Y–N bond distances ranging from 2.35–2.94 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are four shorter (2.52 Å) and four longer (2.57 Å) Y–N bond lengths. 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 1.72–1.76 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 1.69–1.77 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Y3+ and three Si4+ atoms. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Y3+ and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded to two Y3+ and two equivalent Si4+ atoms to form a mixture of distorted corner and edge-sharing NY2Si2 trigonal pyramids. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three Y3+ and two Si4+ atoms.},

  doi          = {10.17188/1745827},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1745827

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