Materials Data on FeBiO3 by Materials Project

doi:10.17188/1700042

Title: Materials Data on FeBiO3 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:: 2020-05-05

Other Number(s):: mp-548231

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; Bi-Fe-O; FeBiO3; crystal structure

OSTI Identifier:: 1700042

DOI:: https://doi.org/10.17188/1700042

Citation Formats


                    Materials Data on FeBiO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1700042.

Copy to clipboard


                    Materials Data on FeBiO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1700042

Copy to clipboard


                    2020.  
"Materials Data on FeBiO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1700042.  https://www.osti.gov/servlets/purl/1700042. Pub date:Tue May 05 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1700042,

  title        = {Materials Data on FeBiO3 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          = {10.17188/1700042},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1700042

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on FeBiO3 by Materials Project

Dataset

BiFeO3 crystallizes in the trigonal R3 space group. The structure is two-dimensional and consists of three BiFeO3 sheets oriented in the (0, 0, 1) direction. Fe3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Fe–O bond lengths are 1.81 Å. Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.09 Å. O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Bi3+ atom.
Materials Data on FeBiO3 by Materials Project

Dataset

BiFeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are four shorter (2.06 Å) and two longer (2.07 Å) Fe–O bond lengths. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Fe3+ and two equivalent Bi3+ atoms to form distorted corner-sharingmore »« less
Materials Data on FeBiO3 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 FeBiO3 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 FeBiO3 by Materials Project

Dataset

BiFeO3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one BiFeO3 sheet oriented in the (2, 0, -1) direction. Fe3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.82 Å) and two longer (1.84 Å) Fe–O bond length. Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.09 Å) and two longer (2.14 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ andmore »« less

Similar Records