Materials Data on Ba5P3O12F by Materials Project

doi:10.17188/1729283

Title: Materials Data on Ba5P3O12F by Materials Project

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Abstract

Ba5P3O12F crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first 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 2.75–3.10 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 2.75–3.09 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.69–2.95 Å. The Ba–F bond length is 2.59 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. 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 Ba2+ and one P5+ atom. In the fourth O2-more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1228113

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; Ba5P3O12F; Ba-F-O-P

OSTI Identifier:: 1729283

DOI:: https://doi.org/10.17188/1729283

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                    The Materials Project. Materials Data on Ba5P3O12F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1729283.

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                    The Materials Project. Materials Data on Ba5P3O12F by Materials Project.  United States.  doi:https://doi.org/10.17188/1729283

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                    The Materials Project. 2020.  
"Materials Data on Ba5P3O12F by Materials Project".  United States.  doi:https://doi.org/10.17188/1729283.  https://www.osti.gov/servlets/purl/1729283. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1729283,

  title        = {Materials Data on Ba5P3O12F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba5P3O12F crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first 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 2.75–3.10 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 2.75–3.09 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.69–2.95 Å. The Ba–F bond length is 2.59 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. 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 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. F1- is bonded in a trigonal planar geometry to three equivalent Ba2+ atoms.},

  doi          = {10.17188/1729283},

  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/10.17188/1729283

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