Materials Data on BaSi7N10 by Materials Project

doi:10.17188/1204178

Title: Materials Data on BaSi7N10 by Materials Project

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Abstract

BaSi7N10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to thirteen N3- atoms. There are a spread of Ba–N bond distances ranging from 2.90–3.56 Å. There are seven 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 1.71–1.76 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.74 Å) Si–N bond length. In the third 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 1.72–1.75 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.69 Å) and three longer (1.78 Å) Si–N bond length. In the fifth 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 1.68–1.80 Å. In the sixth Si4+ site, Si4+ is bonded to fourmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-29703

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; BaSi7N10; Ba-N-Si

OSTI Identifier:: 1204178

DOI:: https://doi.org/10.17188/1204178

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                    The Materials Project. Materials Data on BaSi7N10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204178.

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                    The Materials Project. Materials Data on BaSi7N10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204178

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                    The Materials Project. 2020.  
"Materials Data on BaSi7N10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204178.  https://www.osti.gov/servlets/purl/1204178. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1204178,

  title        = {Materials Data on BaSi7N10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaSi7N10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to thirteen N3- atoms. There are a spread of Ba–N bond distances ranging from 2.90–3.56 Å. There are seven 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 1.71–1.76 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.74 Å) Si–N bond length. In the third 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 1.72–1.75 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.69 Å) and three longer (1.78 Å) Si–N bond length. In the fifth 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 1.68–1.80 Å. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.79 Å. In the seventh Si4+ site, Si4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.77 Å. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+ and three Si4+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+ and three Si4+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Si4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to two equivalent Ba2+ and three Si4+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one Ba2+ and three Si4+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to one Ba2+ and three Si4+ atoms. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to two equivalent Ba2+ and three Si4+ atoms. In the ninth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Si4+ atoms. In the tenth N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Si4+ atoms.},

  doi          = {10.17188/1204178},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1204178

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