Materials Data on V2OF5 by Materials Project

doi:10.17188/1743887

Title: Materials Data on V2OF5 by Materials Project

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Abstract

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Publication Date:: 2020-04-29

Other Number(s):: mp-780763

DOE Contract Number:: AC02-05CH11231;

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; crystal structure; F-O-V; V2OF5

OSTI Identifier:: 1743887

DOI:: https://doi.org/10.17188/1743887

Citation Formats


                    Materials Data on V2OF5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1743887.

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                    Materials Data on V2OF5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1743887

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                    2020.  
"Materials Data on V2OF5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1743887.  https://www.osti.gov/servlets/purl/1743887. Pub date:Wed Apr 29 20:00:00 EDT 2020

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@article{osti_1743887,

  title        = {Materials Data on V2OF5 by Materials Project},

  
  abstractNote = {Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations},

  doi          = {10.17188/1743887},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1743887

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Materials Data on V2OF5 by Materials Project

Dataset

V2OF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. The V–O bond length is 1.68 Å. There are a spread of V–F bond distances ranging from 1.97–2.03 Å. In the second V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. The V–O bond length is 1.96 Å.more »« less
Materials Data on V2OF5 by Materials Project

Dataset

V2OF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of V–F bond distances ranging from 1.95–1.99 Å. In the second V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. The V–O bond length is 1.67 Å. There are a spread of V–F bond distances ranging frommore »« less
Materials Data on V2OF5 by Materials Project

Dataset

V2OF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. The V–O bond length is 1.97 Å. There are a spread of V–F bond distances ranging from 1.96–2.00 Å. In the second V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. The V–O bond length is 1.68 Å.more »« less
Materials Data on V2OF5 by Materials Project

Dataset

V2OF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 36–46°. The V–O bond length is 1.70 Å. There are a spread of V–F bond distances ranging from 1.96–2.02 Å. In the second V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 37–48°. The V–O bond length is 1.97 Å.more »« less
Materials Data on V2OF5 by Materials Project

Dataset

V2OF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 24–35°. The V–O bond length is 1.68 Å. There are a spread of V–F bond distances ranging from 1.97–2.02 Å. In the second V+3.50+ site, V+3.50+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 24–35°. The V–O bond length is 1.97 Å.more »« less

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