Materials Data on Ba3GaS4Br by Materials Project

doi:10.17188/1745836

Title: Materials Data on Ba3GaS4Br by Materials Project

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Abstract

Ba3GaS4Br 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 in a 8-coordinate geometry to six S2- and two equivalent Br1- atoms. There are a spread of Ba–S bond distances ranging from 3.06–3.34 Å. There are one shorter (3.31 Å) and one longer (3.72 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven S2- and two equivalent Br1- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.75 Å. There are one shorter (3.41 Å) and one longer (3.46 Å) Ba–Br bond lengths. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.26 Å) and two longer (2.29 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. Br1- ismore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1204726

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; Ba3GaS4Br; Ba-Br-Ga-S

OSTI Identifier:: 1745836

DOI:: https://doi.org/10.17188/1745836

Citation Formats


                    The Materials Project. Materials Data on Ba3GaS4Br by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1745836.

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                    The Materials Project. Materials Data on Ba3GaS4Br by Materials Project.  United States.  doi:https://doi.org/10.17188/1745836

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                    The Materials Project. 2020.  
"Materials Data on Ba3GaS4Br by Materials Project".  United States.  doi:https://doi.org/10.17188/1745836.  https://www.osti.gov/servlets/purl/1745836. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1745836,

  title        = {Materials Data on Ba3GaS4Br by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3GaS4Br 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 in a 8-coordinate geometry to six S2- and two equivalent Br1- atoms. There are a spread of Ba–S bond distances ranging from 3.06–3.34 Å. There are one shorter (3.31 Å) and one longer (3.72 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven S2- and two equivalent Br1- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.75 Å. There are one shorter (3.41 Å) and one longer (3.46 Å) Ba–Br bond lengths. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.26 Å) and two longer (2.29 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. Br1- is bonded in a 5-coordinate geometry to six Ba2+ atoms.},

  doi          = {10.17188/1745836},

  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/10.17188/1745836

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