Materials Data on Y(FeO2)2 by Materials Project

doi:10.17188/1708648

Title: Materials Data on Y(FeO2)2 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:: 2020-05-03

Other Number(s):: mp-557783

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-Y; Y(FeO2)2; crystal structure

OSTI Identifier:: 1708648

DOI:: https://doi.org/10.17188/1708648

Citation Formats


                    Materials Data on Y(FeO2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1708648.

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                    Materials Data on Y(FeO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1708648

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                    2020.  
"Materials Data on Y(FeO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1708648.  https://www.osti.gov/servlets/purl/1708648. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1708648,

  title        = {Materials Data on Y(FeO2)2 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          = {10.17188/1708648},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1708648

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Materials Data on Y(FeO2)2 by Materials Project

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YFe2O4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent FeO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.29 Å. Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent YO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Fe–O bond distances ranging from 1.99–2.14more »« less
Materials Data on Y(FeO2)2 by Materials Project

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YFe2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.39–2.44 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (2.02 Å) Fe–O bond length. In the second Fe+2.50+ site, Fe+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (2.03 Å)more »« less
Materials Data on Y(FeO2)2 by Materials Project

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YFe2O4 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are one shorter (2.11 Å) and three longer (2.16 Å) Y–O bond lengths. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.14 Å. Inmore »« less
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