Materials Data on FePO4 by Materials Project

doi:10.17188/1725116

Title: Materials Data on FePO4 by Materials Project

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

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-776288

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; FePO4; Fe-O-P

OSTI Identifier:: 1725116

DOI:: https://doi.org/10.17188/1725116

Citation Formats


                    The Materials Project. Materials Data on FePO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1725116.

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                    The Materials Project. Materials Data on FePO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1725116

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                    The Materials Project. 2020.  
"Materials Data on FePO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1725116.  https://www.osti.gov/servlets/purl/1725116. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1725116,

  title        = {Materials Data on FePO4 by Materials Project},

  author       = {The 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          = {10.17188/1725116},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1725116

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Works referenced in this record:

Study of LiFePO4 synthesized using a molten method with varying stoichiometries
journal, September 2010

Daheron, Benjamin; MacNeil, Dean D.
Journal of Solid State Electrochemistry, Vol. 15, Issue 6
https://doi.org/10.1007/s10008-010-1191-9

Insights into the potentiometric response behaviour vs. Li+ of LiFePO4 thin films in aqueous medium
journal, August 2008

Sauvage, F.; Tarascon, J. -M.; Baudrin, E.
Analytica Chimica Acta, Vol. 622, Issue 1-2
https://doi.org/10.1016/j.aca.2008.05.053

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Materials Data on FePO4 by Materials Project

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FePO4 is quartz (alpha)-derived structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.89 Å) Fe–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra. All P–O bond lengths are 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ andmore »« less

Similar Records

Title: Materials Data on FePO4 by Materials Project

Abstract

Citation Formats

Study of LiFePO4 synthesized using a molten method with varying stoichiometries journal, September 2010

Insights into the potentiometric response behaviour vs. Li+ of LiFePO4 thin films in aqueous medium journal, August 2008

Study of LiFePO4 synthesized using a molten method with varying stoichiometries
journal, September 2010

Insights into the potentiometric response behaviour vs. Li+ of LiFePO4 thin films in aqueous medium
journal, August 2008