Materials Data on CaFeO3 by Materials Project

doi:10.17188/1273020

Title: Materials Data on CaFeO3 by Materials Project

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Abstract

CaFeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent O atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Ca–O bond lengths are 2.71 Å. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.92 Å. O is bonded to four equivalent Ca and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1001571

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; CaFeO3; Ca-Fe-O

OSTI Identifier:: 1273020

DOI:: https://doi.org/10.17188/1273020

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                    The Materials Project. Materials Data on CaFeO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1273020.

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                    The Materials Project. Materials Data on CaFeO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1273020

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                    The Materials Project. 2020.  
"Materials Data on CaFeO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1273020.  https://www.osti.gov/servlets/purl/1273020. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1273020,

  title        = {Materials Data on CaFeO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaFeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent O atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Ca–O bond lengths are 2.71 Å. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.92 Å. O is bonded to four equivalent Ca and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},

  doi          = {10.17188/1273020},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1273020

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