Materials Data on BaVO3 by Materials Project

doi:10.17188/1193975

Title: Materials Data on BaVO3 by Materials Project

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Abstract

BaVO3 is (Cubic) Perovskite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent VO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven VO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ba–O bond distances ranging from 2.89–2.94 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine equivalent BaO12 cuboctahedra, corners with three equivalent VO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven VO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ba–O bond distances ranging from 2.88–2.98 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight VO6 octahedra. There are six shorter (2.88 Å) and six longer (2.89 Å) Ba–O bond lengths. There are three inequivalent V4+ sites. In the firstmore »« less

Authors:: The Materials Project

Publication Date:: Sat Feb 15 00:00:00 EST 2014

Other Number(s):: mp-19150

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; BaVO3; Ba-O-V

OSTI Identifier:: 1193975

DOI:: https://doi.org/10.17188/1193975

Citation Formats


                    The Materials Project. Materials Data on BaVO3 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1193975.

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                    The Materials Project. Materials Data on BaVO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1193975

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                    The Materials Project. 2014.  
"Materials Data on BaVO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1193975.  https://www.osti.gov/servlets/purl/1193975. Pub date:Sat Feb 15 00:00:00 EST 2014

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@article{osti_1193975,

  title        = {Materials Data on BaVO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaVO3 is (Cubic) Perovskite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent VO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven VO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ba–O bond distances ranging from 2.89–2.94 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine equivalent BaO12 cuboctahedra, corners with three equivalent VO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven VO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ba–O bond distances ranging from 2.88–2.98 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight VO6 octahedra. There are six shorter (2.88 Å) and six longer (2.89 Å) Ba–O bond lengths. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent VO6 octahedra. All V–O bond lengths are 1.91 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are three shorter (1.99 Å) and three longer (2.10 Å) V–O bond lengths. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent VO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There is three shorter (1.89 Å) and three longer (2.08 Å) V–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two V4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two V4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent V4+ atoms.},

  doi          = {10.17188/1193975},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Feb 15 00:00:00 EST 2014},

  month        = {Sat Feb 15 00:00:00 EST 2014}

}

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DOI: https://doi.org/10.17188/1193975

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