Materials Data on Tl3VF6 by Materials Project

doi:10.17188/1729297

Title: Materials Data on Tl3VF6 by Materials Project

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Abstract

VTl3F6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V3+ is bonded to six equivalent F1- atoms to form VF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–F bond lengths are 1.97 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to twelve equivalent F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, faces with four equivalent VF6 octahedra, and faces with four equivalent TlF6 octahedra. All Tl–F bond lengths are 3.29 Å. In the second Tl1+ site, Tl1+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent VF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.65 Å. F1- is bonded in a 2-coordinate geometry to one V3+ and five Tl1+ atoms.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1205535

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; Tl3VF6; F-Tl-V

OSTI Identifier:: 1729297

DOI:: https://doi.org/10.17188/1729297

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                    The Materials Project. Materials Data on Tl3VF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1729297.

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                    The Materials Project. Materials Data on Tl3VF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729297

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                    The Materials Project. 2020.  
"Materials Data on Tl3VF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1729297.  https://www.osti.gov/servlets/purl/1729297. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1729297,

  title        = {Materials Data on Tl3VF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {VTl3F6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V3+ is bonded to six equivalent F1- atoms to form VF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–F bond lengths are 1.97 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to twelve equivalent F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, faces with four equivalent VF6 octahedra, and faces with four equivalent TlF6 octahedra. All Tl–F bond lengths are 3.29 Å. In the second Tl1+ site, Tl1+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent VF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.65 Å. F1- is bonded in a 2-coordinate geometry to one V3+ and five Tl1+ atoms.},

  doi          = {10.17188/1729297},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1729297

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