Materials Data on Ba2PrV3O11 by Materials Project

doi:10.17188/1729182

Title: Materials Data on Ba2PrV3O11 by Materials Project

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Abstract

Ba2PrV3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.19 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.87 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.70–1.78 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.70–1.82 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.70–1.83 Å. There are eleven inequivalent O2- sites. In the first O2- site,more »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1214859

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; Ba2PrV3O11; Ba-O-Pr-V

OSTI Identifier:: 1729182

DOI:: https://doi.org/10.17188/1729182

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                    The Materials Project. Materials Data on Ba2PrV3O11 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1729182.

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                    The Materials Project. Materials Data on Ba2PrV3O11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729182

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                    The Materials Project. 2019.  
"Materials Data on Ba2PrV3O11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1729182.  https://www.osti.gov/servlets/purl/1729182. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1729182,

  title        = {Materials Data on Ba2PrV3O11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2PrV3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.19 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.87 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.70–1.78 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.70–1.82 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.70–1.83 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond 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 1-coordinate geometry to two equivalent Pr3+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Pr3+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Pr3+, and one V5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Pr3+, and one V5+ atom.},

  doi          = {10.17188/1729182},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1729182

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