Materials Data on Ca3Fe2(SiO4)3 (SG:230) by Materials Project

doi:10.17188/1319339

Title: Materials Data on Ca3Fe2(SiO4)3 (SG:230) 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:: Tue Sep 30 00:00:00 EDT 2014

Other Number(s):: mvc-14977

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-Si; Ca3 Fe2 O12 Si3; crystal structure

OSTI Identifier:: 1319339

DOI:: https://doi.org/10.17188/1319339

Citation Formats


                    Materials Data on Ca3Fe2(SiO4)3 (SG:230) by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1319339.

Copy to clipboard


                    Materials Data on Ca3Fe2(SiO4)3 (SG:230) by Materials Project.  United States.  doi:https://doi.org/10.17188/1319339

Copy to clipboard


                    2014.  
"Materials Data on Ca3Fe2(SiO4)3 (SG:230) by Materials Project".  United States.  doi:https://doi.org/10.17188/1319339.  https://www.osti.gov/servlets/purl/1319339. Pub date:Tue Sep 30 00:00:00 EDT 2014

Copy to clipboard


                    
@article{osti_1319339,

  title        = {Materials Data on Ca3Fe2(SiO4)3 (SG:230) 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          = {10.17188/1319339},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Sep 30 00:00:00 EDT 2014},

  month        = {Tue Sep 30 00:00:00 EDT 2014}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1319339

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Ca3Fe2(GeO4)3 (SG:230) 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 Ca3Fe2(GeO4)3 (SG:230) 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 Ca3Fe2(SiO4)3 by Materials Project

Dataset

Ca3Fe2Si3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.38 Å) and four longer (2.53 Å) Ca–O bond lengths. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Fe–O bond lengths are 2.05 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Si–O bond lengths are 1.66more »« less
Materials Data on Ca3Fe2(SiO4)3 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 V2Fe3(SiO4)3 (SG:230) 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