Materials Data on V3O7 by Materials Project

doi:10.17188/1731912

Title: Materials Data on V3O7 by Materials Project

Dataset
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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:: 2019-11-15

Other Number(s):: mp-760992

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; O-V; V3O7; crystal structure

OSTI Identifier:: 1731912

DOI:: https://doi.org/10.17188/1731912

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                    Materials Data on V3O7 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1731912.

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                    Materials Data on V3O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1731912

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                    2019.  
"Materials Data on V3O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1731912.  https://www.osti.gov/servlets/purl/1731912. Pub date:Fri Nov 15 23:00:00 EST 2019

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@article{osti_1731912,

  title        = {Materials Data on V3O7 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          = {10.17188/1731912},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {11}

}

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DOI: https://doi.org/10.17188/1731912

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Materials Data on V3O7 by Materials Project

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V3O7 crystallizes in the trigonal P31c space group. The structure is one-dimensional and consists of one V3O7 ribbon oriented in the (0, 0, 1) direction. there are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.60–1.99 Å. In the second V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.59–1.95 Å. In the third V+4.67+ site,more »« less
Materials Data on V3O7 by Materials Project

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V3O7 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two V3O7 sheets oriented in the (0, 1, 0) direction. there are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.60–1.99 Å. In the second V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.61 Å) and four longer (2.02 Å) V–O bond length. There are four inequivalent O2- sites. In the first O2- site,more »« less
Materials Data on V3O7 by Materials Project

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V3O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.00 Å. In the second V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.01 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tiltmore »« less
Materials Data on V3O7 by Materials Project

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Materials Data on V3O7 (SG:139) by Materials Project

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