Materials Data on Ba4Cl6O by Materials Project

doi:10.17188/1199208

Title: Materials Data on Ba4Cl6O by Materials Project

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Abstract

Ba4OCl6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to one O2- and six Cl1- atoms. The Ba–O bond length is 2.55 Å. There are three shorter (3.22 Å) and three longer (3.31 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to one O2- and seven Cl1- atoms. The Ba–O bond length is 2.54 Å. There are a spread of Ba–Cl bond distances ranging from 3.17–3.51 Å. O2- is bonded in a tetrahedral geometry to four Ba2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-23063

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; Ba4Cl6O; Ba-Cl-O

OSTI Identifier:: 1199208

DOI:: https://doi.org/10.17188/1199208

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                    The Materials Project. Materials Data on Ba4Cl6O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199208.

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                    The Materials Project. Materials Data on Ba4Cl6O by Materials Project.  United States.  doi:https://doi.org/10.17188/1199208

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                    The Materials Project. 2020.  
"Materials Data on Ba4Cl6O by Materials Project".  United States.  doi:https://doi.org/10.17188/1199208.  https://www.osti.gov/servlets/purl/1199208. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1199208,

  title        = {Materials Data on Ba4Cl6O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba4OCl6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to one O2- and six Cl1- atoms. The Ba–O bond length is 2.55 Å. There are three shorter (3.22 Å) and three longer (3.31 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to one O2- and seven Cl1- atoms. The Ba–O bond length is 2.54 Å. There are a spread of Ba–Cl bond distances ranging from 3.17–3.51 Å. O2- is bonded in a tetrahedral geometry to four Ba2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.},

  doi          = {10.17188/1199208},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1199208

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