Materials Data on VAg3F6 by Materials Project

doi:10.17188/1674505

Title: Materials Data on VAg3F6 by Materials Project

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Abstract

VAg3F6 is (Cubic) Perovskite-like structured and 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 AgF6 octahedra and faces with eight equivalent AgF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–F bond lengths are 1.95 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to twelve equivalent F1- atoms to form AgF12 cuboctahedra that share corners with twelve equivalent AgF12 cuboctahedra, faces with six equivalent AgF12 cuboctahedra, faces with four equivalent VF6 octahedra, and faces with four equivalent AgF6 octahedra. All Ag–F bond lengths are 3.06 Å. In the second Ag1+ site, Ag1+ is bonded to six equivalent F1- atoms to form AgF6 octahedra that share corners with six equivalent VF6 octahedra and faces with eight equivalent AgF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–F bond lengths are 2.36 Å. F1- is bonded in a distorted linear geometry to one V3+ and five Ag1+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1205508

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; VAg3F6; Ag-F-V

OSTI Identifier:: 1674505

DOI:: https://doi.org/10.17188/1674505

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                    The Materials Project. Materials Data on VAg3F6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1674505.

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                    The Materials Project. Materials Data on VAg3F6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1674505

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                    The Materials Project. 2020.  
"Materials Data on VAg3F6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1674505.  https://www.osti.gov/servlets/purl/1674505. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1674505,

  title        = {Materials Data on VAg3F6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {VAg3F6 is (Cubic) Perovskite-like structured and 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 AgF6 octahedra and faces with eight equivalent AgF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–F bond lengths are 1.95 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to twelve equivalent F1- atoms to form AgF12 cuboctahedra that share corners with twelve equivalent AgF12 cuboctahedra, faces with six equivalent AgF12 cuboctahedra, faces with four equivalent VF6 octahedra, and faces with four equivalent AgF6 octahedra. All Ag–F bond lengths are 3.06 Å. In the second Ag1+ site, Ag1+ is bonded to six equivalent F1- atoms to form AgF6 octahedra that share corners with six equivalent VF6 octahedra and faces with eight equivalent AgF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–F bond lengths are 2.36 Å. F1- is bonded in a distorted linear geometry to one V3+ and five Ag1+ atoms.},

  doi          = {10.17188/1674505},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1674505

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