Materials Data on VCrO3 by Materials Project

doi:10.17188/1732652

Title: Materials Data on VCrO3 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:: 2019-08-26

Other Number(s):: mp-754036

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; Cr-O-V; crystal structure; VCrO3

OSTI Identifier:: 1732652

DOI:: https://doi.org/10.17188/1732652

Citation Formats


                    Materials Data on VCrO3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1732652.

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                    Materials Data on VCrO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732652

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                    2019.  
"Materials Data on VCrO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732652.  https://www.osti.gov/servlets/purl/1732652. Pub date:Mon Aug 26 20:00:00 EDT 2019

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@article{osti_1732652,

  title        = {Materials Data on VCrO3 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          = {10.17188/1732652},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {8}

}

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DOI: https://doi.org/10.17188/1732652

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Materials Data on VCrO3 by Materials Project

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V(CrO3) crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.83–2.45 Å. In the second V3+ site, V3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.71–2.07 Å. In the third V3+ site, V3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging frommore »« less
Materials Data on VCrO3 by Materials Project

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V(CrO3) crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.81–2.47 Å. In the second V3+ site, V3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.71–2.05 Å. In the third V3+ site, V3+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging frommore »« less
Materials Data on VCrO3 by Materials Project

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V(CrO3) is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with seven CrO6 octahedra, edges with three VO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of V–O bond distances ranging from 2.00–2.10 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra thatmore »« less
Materials Data on VCrO3 by Materials Project

Dataset

V(CrO3) crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.81–2.47 Å. In the second V3+ site, V3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.83–2.45 Å. In the third V3+ site, V3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging frommore »« less
Materials Data on VCrO3 by Materials Project

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V(CrO3) crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–2.06 Å. In the second V3+ site, V3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.82–2.47 Å. In the third V3+ site, V3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging frommore »« less

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