Materials Data on BaSiC by Materials Project

doi:10.17188/1683772

Title: Materials Data on BaSiC by Materials Project

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Abstract

BaSiC crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to five Si4- atoms to form a mixture of corner and edge-sharing BaSi5 trigonal bipyramids. There are a spread of Ba–Si bond distances ranging from 3.33–3.46 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.20–3.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to five Ba2+ and two equivalent C2+ atoms. Both Si–C bond lengths are 2.01 Å. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to five Ba2+ and two equivalent C2+ atoms. Both Si–C bond lengths are 2.00 Å. C2+ is bonded in a 2-coordinate geometry to two Si4- atoms.

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1190675

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; Ba-C-Si; BaSiC; crystal structure

OSTI Identifier:: 1683772

DOI:: https://doi.org/10.17188/1683772

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                    Materials Data on BaSiC by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1683772.

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                    Materials Data on BaSiC by Materials Project.  United States.  doi:https://doi.org/10.17188/1683772

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                    2020.  
"Materials Data on BaSiC by Materials Project".  United States.  doi:https://doi.org/10.17188/1683772.  https://www.osti.gov/servlets/purl/1683772. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1683772,

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

  
  abstractNote = {BaSiC crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to five Si4- atoms to form a mixture of corner and edge-sharing BaSi5 trigonal bipyramids. There are a spread of Ba–Si bond distances ranging from 3.33–3.46 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.20–3.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to five Ba2+ and two equivalent C2+ atoms. Both Si–C bond lengths are 2.01 Å. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to five Ba2+ and two equivalent C2+ atoms. Both Si–C bond lengths are 2.00 Å. C2+ is bonded in a 2-coordinate geometry to two Si4- atoms.},

  doi          = {10.17188/1683772},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1683772

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Materials Data on BaSiC by Materials Project

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