Materials Data on CaFeO2 by Materials Project

doi:10.17188/1652115

Title: Materials Data on CaFeO2 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:: 2020-07-14

Other Number(s):: mp-19842

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; Ca-Fe-O; CaFeO2; crystal structure

OSTI Identifier:: 1652115

DOI:: https://doi.org/10.17188/1652115

Citation Formats


                    Materials Data on CaFeO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1652115.

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                    Materials Data on CaFeO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652115

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                    2020.  
"Materials Data on CaFeO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652115.  https://www.osti.gov/servlets/purl/1652115. Pub date:Tue Jul 14 20:00:00 EDT 2020

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@article{osti_1652115,

  title        = {Materials Data on CaFeO2 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          = {10.17188/1652115},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1652115

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Materials Data on CaFeO2 by Materials Project

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CaFeO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with four equivalent CaO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, edges with two equivalent CaO5 trigonal bipyramids, and a faceface with one FeO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.28–2.42 Å. In the second Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with two equivalentmore »« less
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