Materials Data on VCuO3 by Materials Project

doi:10.17188/1744189

Title: Materials Data on VCuO3 by Materials Project

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Abstract

CuVO3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. V5+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with two equivalent CuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 38°. All V–O bond lengths are 1.94 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to twelve equivalent O2- atoms to form CuO12 cuboctahedra that share faces with eight equivalent VO6 octahedra. All Cu–O bond lengths are 2.59 Å. In the second Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. O2- is bonded in a 3-coordinate geometry to two equivalent V5+ and two Cu1+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-06-04

Other Number(s):: mp-1105167

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; VCuO3; Cu-O-V

OSTI Identifier:: 1744189

DOI:: https://doi.org/10.17188/1744189

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                    The Materials Project. Materials Data on VCuO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744189.

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                    The Materials Project. Materials Data on VCuO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1744189

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                    The Materials Project. 2020.  
"Materials Data on VCuO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1744189.  https://www.osti.gov/servlets/purl/1744189. Pub date:Thu Jun 04 00:00:00 EDT 2020

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@article{osti_1744189,

  title        = {Materials Data on VCuO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuVO3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. V5+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with two equivalent CuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 38°. All V–O bond lengths are 1.94 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to twelve equivalent O2- atoms to form CuO12 cuboctahedra that share faces with eight equivalent VO6 octahedra. All Cu–O bond lengths are 2.59 Å. In the second Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. O2- is bonded in a 3-coordinate geometry to two equivalent V5+ and two Cu1+ atoms.},

  doi          = {10.17188/1744189},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1744189

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