Materials Data on Ba5P3ClO12 by Materials Project

doi:10.17188/1270294

Title: Materials Data on Ba5P3ClO12 by Materials Project

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Abstract

Ba5(PO4)3Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two 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 2.76–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.02 Å. Both Ba–Cl bond lengths are 3.28 Å. 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. There are three 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 1-coordinate geometry to three Ba2+ and one P5+ atom. Cl1- is bonded to six equivalent Ba2+ atoms to form distorted face-sharing ClBa6 octahedra.

Authors:: The Materials Project

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

Other Number(s):: mp-558349

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; Ba5P3ClO12; Ba-Cl-O-P

OSTI Identifier:: 1270294

DOI:: https://doi.org/10.17188/1270294

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                    The Materials Project. Materials Data on Ba5P3ClO12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270294.

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                    The Materials Project. Materials Data on Ba5P3ClO12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270294

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                    The Materials Project. 2020.  
"Materials Data on Ba5P3ClO12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270294.  https://www.osti.gov/servlets/purl/1270294. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1270294,

  title        = {Materials Data on Ba5P3ClO12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba5(PO4)3Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two 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 2.76–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.02 Å. Both Ba–Cl bond lengths are 3.28 Å. 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. There are three 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 1-coordinate geometry to three Ba2+ and one P5+ atom. Cl1- is bonded to six equivalent Ba2+ atoms to form distorted face-sharing ClBa6 octahedra.},

  doi          = {10.17188/1270294},

  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/10.17188/1270294

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