Materials Data on BaLa(CoO3)2 (SG:123) by Materials Project

doi:10.17188/1200269

Title: Materials Data on BaLa(CoO3)2 (SG:123) 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:: 2014-11-02

Other Number(s):: mp-24855

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; Ba-Co-La-O; Ba1 Co2 La1 O6; ICSD-153495; crystal structure

OSTI Identifier:: 1200269

DOI:: https://doi.org/10.17188/1200269

Citation Formats


                    Materials Data on BaLa(CoO3)2 (SG:123) by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1200269.

Copy to clipboard


                    Materials Data on BaLa(CoO3)2 (SG:123) by Materials Project.  United States.  doi:https://doi.org/10.17188/1200269

Copy to clipboard


                    2014.  
"Materials Data on BaLa(CoO3)2 (SG:123) by Materials Project".  United States.  doi:https://doi.org/10.17188/1200269.  https://www.osti.gov/servlets/purl/1200269. Pub date:Sun Nov 02 00:00:00 EDT 2014

Copy to clipboard


                    
@article{osti_1200269,

  title        = {Materials Data on BaLa(CoO3)2 (SG:123) 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          = {10.17188/1200269},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {11}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1200269

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on BaLa(CoO3)2 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
Materials Data on BaLa(CoO3)2 by Materials Project

Dataset

BaLa(CoO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. All Ba–O bond lengths are 2.77 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. All La–O bond lengths are 2.77 Å. Co+3.50+ is bondedmore »« less
Materials Data on BaPr(CoO3)2 (SG:123) 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
Materials Data on Li2Mn(CoO3)2 (SG:2) 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
Materials Data on Sr3(CoO3)2 (SG:71) 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