Materials Data on ZnFe4NiO8 by Materials Project

doi:10.17188/1680901

Title: Materials Data on ZnFe4NiO8 by Materials Project

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Abstract

Fe4NiZnO8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent NiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six equivalent FeO6 octahedra. There are three shorter (2.05 Å) and three longer (2.06 Å) Fe–O bond lengths. Ni2+ is bonded to four equivalent O2- atoms to form NiO4 tetrahedra that share corners with twelve equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–O bond lengths are 1.99 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share corners with twelve OFe3Ni trigonal pyramids and edges with three equivalent OZnFe3more » trigonal pyramids.« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1215616

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; ZnFe4NiO8; Fe-Ni-O-Zn

OSTI Identifier:: 1680901

DOI:: https://doi.org/10.17188/1680901

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                    The Materials Project. Materials Data on ZnFe4NiO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680901.

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                    The Materials Project. Materials Data on ZnFe4NiO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680901

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                    The Materials Project. 2020.  
"Materials Data on ZnFe4NiO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680901.  https://www.osti.gov/servlets/purl/1680901. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1680901,

  title        = {Materials Data on ZnFe4NiO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe4NiZnO8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent NiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six equivalent FeO6 octahedra. There are three shorter (2.05 Å) and three longer (2.06 Å) Fe–O bond lengths. Ni2+ is bonded to four equivalent O2- atoms to form NiO4 tetrahedra that share corners with twelve equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–O bond lengths are 1.99 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share corners with twelve OFe3Ni trigonal pyramids and edges with three equivalent OZnFe3 trigonal pyramids.},

  doi          = {10.17188/1680901},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1680901

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