Materials Data on Ba5V3HO13 by Materials Project

doi:10.17188/1674843

Title: Materials Data on Ba5V3HO13 by Materials Project

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Abstract

Ba5(VO4)3(OH) 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 2.77–3.14 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 2.77–3.15 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.00 Å. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.74 Å) and two longer (1.75 Å) V–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one H1+ atom. In the third O2- site, O2- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-13

Other Number(s):: mp-1228550

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; Ba5V3HO13; Ba-H-O-V

OSTI Identifier:: 1674843

DOI:: https://doi.org/10.17188/1674843

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                    The Materials Project. Materials Data on Ba5V3HO13 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1674843.

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                    The Materials Project. Materials Data on Ba5V3HO13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1674843

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                    The Materials Project. 2019.  
"Materials Data on Ba5V3HO13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1674843.  https://www.osti.gov/servlets/purl/1674843. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1674843,

  title        = {Materials Data on Ba5V3HO13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba5(VO4)3(OH) 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 2.77–3.14 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 2.77–3.15 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.00 Å. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.74 Å) and two longer (1.75 Å) V–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom.},

  doi          = {10.17188/1674843},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1674843

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