Materials Data on V3OF11 by Materials Project

doi:10.17188/1738937

Title: Materials Data on V3OF11 by Materials Project

Dataset
Other Related Research

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:: 2020-04-28

Other Number(s):: mp-761062

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; V3OF11

OSTI Identifier:: 1738937

DOI:: https://doi.org/10.17188/1738937

Citation Formats


                    Materials Data on V3OF11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738937.

Copy to clipboard


                    Materials Data on V3OF11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738937

Copy to clipboard


                    2020.  
"Materials Data on V3OF11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738937.  https://www.osti.gov/servlets/purl/1738937. Pub date:Tue Apr 28 20:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1738937,

  title        = {Materials Data on V3OF11 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          = {10.17188/1738937},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1738937

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on V3OF11 by Materials Project

Dataset

VF4V2OF7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two V2OF7 sheets oriented in the (0, 0, 1) direction and one VF4 sheet oriented in the (0, 0, 1) direction. In one of the V2OF7 sheets, there are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. The V–O bond length is 1.62 Å. There are a spread of V–F bond distances ranging from 1.84–1.98 Å. In the second V+4.33+ site,more »« less
Materials Data on V3OF11 by Materials Project

Dataset

VF4V2OF7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two V2OF7 sheets oriented in the (0, 0, 1) direction and one VF4 sheet oriented in the (0, 0, 1) direction. In each V2OF7 sheet, there are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ 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 2.07 Å. There are a spread of V–F bond distances ranging from 1.77–2.01 Å. In the second V+4.33+ site, V+4.33+ ismore »« less
Materials Data on V3OF11 by Materials Project

Dataset

VF4V2OF7 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two V2OF7 sheets oriented in the (0, 0, 1) direction and one VF4 sheet oriented in the (0, 0, 1) direction. In each V2OF7 sheet, there are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to one O2- and five F1- atoms to form distorted corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. The V–O bond length is 1.65 Å. There are a spread of V–F bond distances ranging from 1.77–2.22 Å. In the second V+4.33+ site, V+4.33+more »« less
Materials Data on V3OF11 by Materials Project

Dataset

VF4V2OF7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two V2OF7 sheets oriented in the (0, 0, 1) direction and one VF4 sheet oriented in the (0, 0, 1) direction. In each V2OF7 sheet, there are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of V–F bond distances ranging from 1.75–1.98 Å. In the second V+4.33+ site, V+4.33+ is bonded to one O2- and five F1- atoms to formmore »« less
Materials Data on V3OF11 by Materials Project

Dataset

(VF4)2VOF3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two VF4 sheets oriented in the (0, 0, 1) direction and one VOF3 sheet oriented in the (0, 0, 1) direction. In each VF4 sheet, there are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of V–F bond distances ranging from 1.84–2.08 Å. In the second V+4.33+ site, V+4.33+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra.more »« less

Similar Records