Materials Data on MgFe4CuO8 by Materials Project

doi:10.17188/1672236

Title: Materials Data on MgFe4CuO8 by Materials Project

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Abstract

MgFe4CuO8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.09 Å) and two longer (2.12 Å) Mg–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent CuO6 octahedra, and corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Fe–O bond distances ranging from 1.92–1.96 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent MgO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent CuO6 octahedra. There are two shorter (2.04 Å) and four longer (2.06 Å) Fe–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent FeO4more »« less

Authors:: The Materials Project

Publication Date:: Fri Jun 05 00:00:00 EDT 2020

Other Number(s):: mp-1222046

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; MgFe4CuO8; Cu-Fe-Mg-O

OSTI Identifier:: 1672236

DOI:: https://doi.org/10.17188/1672236

Citation Formats


                    The Materials Project. Materials Data on MgFe4CuO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1672236.

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                    The Materials Project. Materials Data on MgFe4CuO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672236

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                    The Materials Project. 2020.  
"Materials Data on MgFe4CuO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672236.  https://www.osti.gov/servlets/purl/1672236. Pub date:Fri Jun 05 00:00:00 EDT 2020

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@article{osti_1672236,

  title        = {Materials Data on MgFe4CuO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgFe4CuO8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.09 Å) and two longer (2.12 Å) Mg–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent CuO6 octahedra, and corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Fe–O bond distances ranging from 1.92–1.96 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent MgO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent CuO6 octahedra. There are two shorter (2.04 Å) and four longer (2.06 Å) Fe–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.00 Å) and two longer (2.35 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+, two Fe3+, and one Cu2+ atom.},

  doi          = {10.17188/1672236},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jun 05 00:00:00 EDT 2020},

  month        = {Fri Jun 05 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1672236

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