Materials Data on VFe(PO4)2 (SG:146) by Materials Project

doi:10.17188/1302216

Title: Materials Data on VFe(PO4)2 (SG:146) 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:: 2014-07-09

Other Number(s):: mp-773926

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; Fe-O-P-V; Fe1 O8 P2 V1; crystal structure; electronic bandstructure

OSTI Identifier:: 1302216

DOI:: https://doi.org/10.17188/1302216

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                    Materials Data on VFe(PO4)2 (SG:146) by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1302216.

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                    Materials Data on VFe(PO4)2 (SG:146) by Materials Project.  United States.  doi:https://doi.org/10.17188/1302216

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                    2014.  
"Materials Data on VFe(PO4)2 (SG:146) by Materials Project".  United States.  doi:https://doi.org/10.17188/1302216.  https://www.osti.gov/servlets/purl/1302216. Pub date:Wed Jul 09 04:00:00 UTC 2014

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@article{osti_1302216,

  title        = {Materials Data on VFe(PO4)2 (SG:146) 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          = {10.17188/1302216},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1302216

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Materials Data on VFe(PO4)2 by Materials Project

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VFe(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. V3+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of V–O bond distances ranging from 1.95–2.12 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four equivalent VO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tiltmore »« less
Materials Data on VFe(PO4)2 by Materials Project

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VFe(PO4)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.02 Å) V–O bond length. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There is three shorter (1.93 Å) and three longer (2.04 Å) V–O bond length. Inmore »« less
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