Materials Data on V2OF6 by Materials Project

doi:10.17188/1709147

Title: Materials Data on V2OF6 by Materials Project

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Abstract

V2OF6 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is four shorter (1.97 Å) and two longer (1.98 Å) V–F bond length. In the second V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There is two shorter (1.97 Å) and four longer (1.98 Å) V–F bond length. O2- is bonded in a 3-coordinate geometry to three F1- atoms. There are one shorter (3.10 Å) and two longer (3.14 Å) O–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ and one O2- atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to twomore » equivalent V4+ and one O2- atom.« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1216994

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; V2OF6; F-O-V

OSTI Identifier:: 1709147

DOI:: https://doi.org/10.17188/1709147

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                    The Materials Project. Materials Data on V2OF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1709147.

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                    The Materials Project. Materials Data on V2OF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1709147

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                    The Materials Project. 2020.  
"Materials Data on V2OF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1709147.  https://www.osti.gov/servlets/purl/1709147. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1709147,

  title        = {Materials Data on V2OF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {V2OF6 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is four shorter (1.97 Å) and two longer (1.98 Å) V–F bond length. In the second V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There is two shorter (1.97 Å) and four longer (1.98 Å) V–F bond length. O2- is bonded in a 3-coordinate geometry to three F1- atoms. There are one shorter (3.10 Å) and two longer (3.14 Å) O–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ and one O2- atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ and one O2- atom.},

  doi          = {10.17188/1709147},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1709147

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