Materials Data on Ba10P6SO24 by Materials Project

doi:10.17188/1192274

Title: Materials Data on Ba10P6SO24 by Materials Project

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Abstract

Ba10P6SO24 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one S2- and seven O2- atoms. The Ba–S bond length is 3.21 Å. There are a spread of Ba–O bond distances ranging from 2.70–3.40 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–2.88 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.69 Å) and three longer (2.74 Å) Ba–O bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. S2- is bonded in an octahedral geometry to six equivalent Ba2+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the thirdmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-16990

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; Ba10P6SO24; Ba-O-P-S

OSTI Identifier:: 1192274

DOI:: https://doi.org/10.17188/1192274

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                    The Materials Project. Materials Data on Ba10P6SO24 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192274.

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                    The Materials Project. Materials Data on Ba10P6SO24 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192274

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                    The Materials Project. 2020.  
"Materials Data on Ba10P6SO24 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192274.  https://www.osti.gov/servlets/purl/1192274. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1192274,

  title        = {Materials Data on Ba10P6SO24 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba10P6SO24 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one S2- and seven O2- atoms. The Ba–S bond length is 3.21 Å. There are a spread of Ba–O bond distances ranging from 2.70–3.40 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–2.88 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.69 Å) and three longer (2.74 Å) Ba–O bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. S2- is bonded in an octahedral geometry to six equivalent Ba2+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom.},

  doi          = {10.17188/1192274},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1192274

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