Materials Data on ZnFe5O8 by Materials Project

doi:10.17188/1206928

Title: Materials Data on ZnFe5O8 by Materials Project

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Abstract

Fe5ZnO8 is Spinel-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to four equivalent O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. All Fe–O bond lengths are 2.05 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 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 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe+2.80+ atoms to form distorted OFe4 trigonal pyramids that share corners with twelve OZnFe3 trigonal pyramids and edges with three equivalent OFe4 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Fe+2.80+ and one Zn2+ atom to form a mixture of distortedmore »« less

Authors:: The Materials Project

Publication Date:: Fri Jul 21 00:00:00 EDT 2017

Other Number(s):: mp-35033

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; ZnFe5O8; Fe-O-Zn

OSTI Identifier:: 1206928

DOI:: https://doi.org/10.17188/1206928

Citation Formats


                    The Materials Project. Materials Data on ZnFe5O8 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1206928.

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                    The Materials Project. Materials Data on ZnFe5O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1206928

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                    The Materials Project. 2017.  
"Materials Data on ZnFe5O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1206928.  https://www.osti.gov/servlets/purl/1206928. Pub date:Fri Jul 21 00:00:00 EDT 2017

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@article{osti_1206928,

  title        = {Materials Data on ZnFe5O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe5ZnO8 is Spinel-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to four equivalent O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. All Fe–O bond lengths are 2.05 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 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 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe+2.80+ atoms to form distorted OFe4 trigonal pyramids that share corners with twelve OZnFe3 trigonal pyramids and edges with three equivalent OFe4 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Fe+2.80+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnFe3 trigonal pyramids.},

  doi          = {10.17188/1206928},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 21 00:00:00 EDT 2017},

  month        = {Fri Jul 21 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1206928

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