Materials Data on Ba2V3O9 by Materials Project

doi:10.17188/1206290

Title: Materials Data on Ba2V3O9 by Materials Project

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Abstract

Ba2V3O9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.11 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.89 Å. There are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.75–2.05 Å. In the second V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of V–O bond distances ranging from 1.69–1.86 Å. In the third V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of V–O bond distances ranging from 1.70–1.79 Å. There are nine inequivalentmore »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 21 00:00:00 EDT 2020

Other Number(s):: mp-32531

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; Ba2V3O9; Ba-O-V

OSTI Identifier:: 1206290

DOI:: https://doi.org/10.17188/1206290

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                    The Materials Project. Materials Data on Ba2V3O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1206290.

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                    The Materials Project. Materials Data on Ba2V3O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1206290

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                    The Materials Project. 2020.  
"Materials Data on Ba2V3O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1206290.  https://www.osti.gov/servlets/purl/1206290. Pub date:Tue Jul 21 00:00:00 EDT 2020

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@article{osti_1206290,

  title        = {Materials Data on Ba2V3O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2V3O9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.11 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.89 Å. There are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.75–2.05 Å. In the second V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of V–O bond distances ranging from 1.69–1.86 Å. In the third V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of V–O bond distances ranging from 1.70–1.79 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two V+4.67+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V+4.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one V+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one V+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.67+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two V+4.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two equivalent V+4.67+ atoms.},

  doi          = {10.17188/1206290},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 21 00:00:00 EDT 2020},

  month        = {Tue Jul 21 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1206290

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