Materials Data on BaVS3 by Materials Project

doi:10.17188/1206846

Title: Materials Data on BaVS3 by Materials Project

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Abstract

BaVS3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six equivalent BaS12 cuboctahedra, corners with six equivalent VS6 octahedra, faces with eight equivalent BaS12 cuboctahedra, and faces with six equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 14–24°. There are a spread of Ba–S bond distances ranging from 3.35–3.52 Å. V4+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with six equivalent BaS12 cuboctahedra, faces with six equivalent BaS12 cuboctahedra, and faces with two equivalent VS6 octahedra. There are a spread of V–S bond distances ranging from 2.20–2.70 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent V4+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and two equivalent V4+ atoms.

Authors:: The Materials Project

Publication Date:: Wed May 10 00:00:00 EDT 2017

Other Number(s):: mp-3451

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; BaVS3; Ba-S-V

OSTI Identifier:: 1206846

DOI:: https://doi.org/10.17188/1206846

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                    The Materials Project. Materials Data on BaVS3 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1206846.

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                    The Materials Project. Materials Data on BaVS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1206846

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                    The Materials Project. 2017.  
"Materials Data on BaVS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1206846.  https://www.osti.gov/servlets/purl/1206846. Pub date:Wed May 10 00:00:00 EDT 2017

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@article{osti_1206846,

  title        = {Materials Data on BaVS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaVS3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six equivalent BaS12 cuboctahedra, corners with six equivalent VS6 octahedra, faces with eight equivalent BaS12 cuboctahedra, and faces with six equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 14–24°. There are a spread of Ba–S bond distances ranging from 3.35–3.52 Å. V4+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with six equivalent BaS12 cuboctahedra, faces with six equivalent BaS12 cuboctahedra, and faces with two equivalent VS6 octahedra. There are a spread of V–S bond distances ranging from 2.20–2.70 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent V4+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and two equivalent V4+ atoms.},

  doi          = {10.17188/1206846},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed May 10 00:00:00 EDT 2017},

  month        = {Wed May 10 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1206846

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