Materials Data on Fe2CoO4 by Materials Project

doi:10.17188/1655501

Title: Materials Data on Fe2CoO4 by Materials Project

Dataset
Other Related Research

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:: 2019-11-03

Other Number(s):: mp-530624

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; Co-Fe-O; Fe2CoO4; crystal structure

OSTI Identifier:: 1655501

DOI:: https://doi.org/10.17188/1655501

Citation Formats


                    Materials Data on Fe2CoO4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1655501.

Copy to clipboard


                    Materials Data on Fe2CoO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1655501

Copy to clipboard


                    2019.  
"Materials Data on Fe2CoO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1655501.  https://www.osti.gov/servlets/purl/1655501. Pub date:Sun Nov 03 23:00:00 EST 2019

Copy to clipboard


                    
@article{osti_1655501,

  title        = {Materials Data on Fe2CoO4 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          = {10.17188/1655501},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {11}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1655501

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Fe2CoO4 by Materials Project

Dataset

CoFe2O4 is Spinel structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CoO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CoO4 tetrahedra and edges with six FeO6 octahedra. There is two shorter (1.98 Å)more »« less
Materials Data on Fe2CoO4 by Materials Project

Dataset

CoFe2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent FeO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There is two shorter (1.92 Å) and two longer (1.95 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edgesmore »« less
Materials Data on Fe2CoO4 by Materials Project

Dataset

CoFe2O4 is Spinel-like structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent FeO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There is two shorter (1.92 Å) and two longer (1.95 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges withmore »« less
Materials Data on Fe2CoO4 by Materials Project

Dataset

CoFe2O4 is Spinel-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Fe–O bond distances ranging from 1.89–1.97 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent FeO6 octahedra,more »« less
Materials Data on Fe2CoO4 by Materials Project

Dataset

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

Similar Records