Materials Data on KBaVO4 by Materials Project

doi:10.17188/1193594

Title: Materials Data on KBaVO4 by Materials Project

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Abstract

KBaVO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.40 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.29 Å. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.73 Å) and three longer (1.75 Å) V–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 equivalent K1+, two equivalent Ba2+, and one V5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+, two equivalent Ba2+, and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, three equivalent Ba2+, and one V5+ atom.

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-18892

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; KBaVO4; Ba-K-O-V

OSTI Identifier:: 1193594

DOI:: https://doi.org/10.17188/1193594

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                    The Materials Project. Materials Data on KBaVO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1193594.

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                    The Materials Project. Materials Data on KBaVO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1193594

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                    The Materials Project. 2020.  
"Materials Data on KBaVO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1193594.  https://www.osti.gov/servlets/purl/1193594. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1193594,

  title        = {Materials Data on KBaVO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KBaVO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.40 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.29 Å. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.73 Å) and three longer (1.75 Å) V–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 equivalent K1+, two equivalent Ba2+, and one V5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+, two equivalent Ba2+, and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, three equivalent Ba2+, and one V5+ atom.},

  doi          = {10.17188/1193594},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1193594

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