Materials Data on VCr2O6 by Materials Project

doi:10.17188/1301922

Title: Materials Data on VCr2O6 by Materials Project

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Abstract

VCr2O6 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with eight CrO6 octahedra and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of V–O bond distances ranging from 1.83–2.02 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with six equivalent VO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.02 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with six CrO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Cr–O bond distances ranging from 1.94–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometrymore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-773509

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; VCr2O6; Cr-O-V

OSTI Identifier:: 1301922

DOI:: https://doi.org/10.17188/1301922

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                    The Materials Project. Materials Data on VCr2O6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1301922.

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                    The Materials Project. Materials Data on VCr2O6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1301922

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                    The Materials Project. 2020.  
"Materials Data on VCr2O6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1301922.  https://www.osti.gov/servlets/purl/1301922. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1301922,

  title        = {Materials Data on VCr2O6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {VCr2O6 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with eight CrO6 octahedra and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of V–O bond distances ranging from 1.83–2.02 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with six equivalent VO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.02 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with six CrO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Cr–O bond distances ranging from 1.94–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cr+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cr+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cr+3.50+ atoms.},

  doi          = {10.17188/1301922},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1301922

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