Materials Data on Ba4Si3Br2 by Materials Project

doi:10.17188/1204527

Title: Materials Data on Ba4Si3Br2 by Materials Project

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Abstract

Ba4Si3Br2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight hydrobromic acid molecules and one Ba4Si3 sheet oriented in the (0, 0, 1) direction. In the Ba4Si3 sheet, there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.33–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to four Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.37–3.81 Å. In the third 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 3.51–3.67 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted T-shaped geometry to three Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.25–3.51 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to eight Ba2+ and two Si4- atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bondedmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-30101

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; Ba4Si3Br2; Ba-Br-Si

OSTI Identifier:: 1204527

DOI:: https://doi.org/10.17188/1204527

Citation Formats


                    The Materials Project. Materials Data on Ba4Si3Br2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204527.

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                    The Materials Project. Materials Data on Ba4Si3Br2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204527

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                    The Materials Project. 2020.  
"Materials Data on Ba4Si3Br2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204527.  https://www.osti.gov/servlets/purl/1204527. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1204527,

  title        = {Materials Data on Ba4Si3Br2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba4Si3Br2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight hydrobromic acid molecules and one Ba4Si3 sheet oriented in the (0, 0, 1) direction. In the Ba4Si3 sheet, there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.33–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to four Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.37–3.81 Å. In the third 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 3.51–3.67 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted T-shaped geometry to three Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.25–3.51 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to eight Ba2+ and two Si4- atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Ba2+ and two Si4- atoms. The Si–Si bond length is 2.48 Å. In the third Si4- site, Si4- is bonded in a 7-coordinate geometry to five Ba2+ and two Si4- atoms.},

  doi          = {10.17188/1204527},

  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/10.17188/1204527

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