Materials Data on BaVSe3 by Materials Project

doi:10.17188/1283109

Title: Materials Data on BaVSe3 by Materials Project

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Abstract

BaVSe3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve Se2- atoms to form BaSe12 cuboctahedra that share corners with six equivalent BaSe12 cuboctahedra, corners with six equivalent VSe6 octahedra, faces with eight equivalent BaSe12 cuboctahedra, and faces with six equivalent VSe6 octahedra. The corner-sharing octahedra tilt angles range from 13–26°. There are a spread of Ba–Se bond distances ranging from 3.47–3.67 Å. V4+ is bonded to six Se2- atoms to form distorted VSe6 octahedra that share corners with six equivalent BaSe12 cuboctahedra, faces with six equivalent BaSe12 cuboctahedra, and faces with two equivalent VSe6 octahedra. There are a spread of V–Se bond distances ranging from 2.34–2.77 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent V4+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and two equivalent V4+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-676597

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; BaVSe3; Ba-Se-V

OSTI Identifier:: 1283109

DOI:: https://doi.org/10.17188/1283109

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                    The Materials Project. Materials Data on BaVSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283109.

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                    The Materials Project. Materials Data on BaVSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283109

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                    The Materials Project. 2020.  
"Materials Data on BaVSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283109.  https://www.osti.gov/servlets/purl/1283109. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1283109,

  title        = {Materials Data on BaVSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaVSe3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve Se2- atoms to form BaSe12 cuboctahedra that share corners with six equivalent BaSe12 cuboctahedra, corners with six equivalent VSe6 octahedra, faces with eight equivalent BaSe12 cuboctahedra, and faces with six equivalent VSe6 octahedra. The corner-sharing octahedra tilt angles range from 13–26°. There are a spread of Ba–Se bond distances ranging from 3.47–3.67 Å. V4+ is bonded to six Se2- atoms to form distorted VSe6 octahedra that share corners with six equivalent BaSe12 cuboctahedra, faces with six equivalent BaSe12 cuboctahedra, and faces with two equivalent VSe6 octahedra. There are a spread of V–Se bond distances ranging from 2.34–2.77 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent V4+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and two equivalent V4+ atoms.},

  doi          = {10.17188/1283109},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1283109

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