Materials Data on TaFeO3 by Materials Project

doi:10.17188/1732889

Title: Materials Data on TaFeO3 by Materials Project

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Abstract

TaFeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ta3+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent FeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.99 Å. Fe3+ is bonded to twelve equivalent O2- atoms to form distorted FeO12 cuboctahedra that share corners with twelve equivalent FeO12 cuboctahedra, faces with six equivalent FeO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. All Fe–O bond lengths are 2.81 Å. O2- is bonded in a linear geometry to two equivalent Ta3+ and four equivalent Fe3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1187220

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; TaFeO3; Fe-O-Ta

OSTI Identifier:: 1732889

DOI:: https://doi.org/10.17188/1732889

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                    The Materials Project. Materials Data on TaFeO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1732889.

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                    The Materials Project. Materials Data on TaFeO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732889

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                    The Materials Project. 2020.  
"Materials Data on TaFeO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732889.  https://www.osti.gov/servlets/purl/1732889. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1732889,

  title        = {Materials Data on TaFeO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TaFeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ta3+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent FeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.99 Å. Fe3+ is bonded to twelve equivalent O2- atoms to form distorted FeO12 cuboctahedra that share corners with twelve equivalent FeO12 cuboctahedra, faces with six equivalent FeO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. All Fe–O bond lengths are 2.81 Å. O2- is bonded in a linear geometry to two equivalent Ta3+ and four equivalent Fe3+ atoms.},

  doi          = {10.17188/1732889},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1732889

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