Materials Data on VFe2(CuO2)3 by Materials Project

doi:10.17188/1694829

Title: Materials Data on VFe2(CuO2)3 by Materials Project

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Abstract

VFe2(CuO2)3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. V3+ is bonded to six equivalent O2- atoms to form edge-sharing VO6 octahedra. All V–O bond lengths are 2.05 Å. Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.85 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu tetrahedra. In the second O2- site, O2- is bonded to three equivalent V3+ and one Cu1+ atom to form distorted OV3Cu trigonal pyramids that share a cornercorner with one OFe3Cu tetrahedra, corners with nine equivalent OV3Cu trigonal pyramids, and edges with three equivalent OV3Cu trigonal pyramids. In the third O2- site, O2- is bonded to three equivalentmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1216357

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; VFe2(CuO2)3; Cu-Fe-O-V

OSTI Identifier:: 1694829

DOI:: https://doi.org/10.17188/1694829

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                    The Materials Project. Materials Data on VFe2(CuO2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1694829.

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                    The Materials Project. Materials Data on VFe2(CuO2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1694829

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                    The Materials Project. 2020.  
"Materials Data on VFe2(CuO2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1694829.  https://www.osti.gov/servlets/purl/1694829. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1694829,

  title        = {Materials Data on VFe2(CuO2)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {VFe2(CuO2)3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. V3+ is bonded to six equivalent O2- atoms to form edge-sharing VO6 octahedra. All V–O bond lengths are 2.05 Å. Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.85 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu tetrahedra. In the second O2- site, O2- is bonded to three equivalent V3+ and one Cu1+ atom to form distorted OV3Cu trigonal pyramids that share a cornercorner with one OFe3Cu tetrahedra, corners with nine equivalent OV3Cu trigonal pyramids, and edges with three equivalent OV3Cu trigonal pyramids. In the third O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids.},

  doi          = {10.17188/1694829},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1694829

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