Materials Data on Mg3FeO4 by Materials Project

doi:10.17188/1711622

Title: Materials Data on Mg3FeO4 by Materials Project

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Abstract

Mg3FeO4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent FeO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.11 Å) and three longer (2.13 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.13 Å. Fe2+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Fe–O bond lengths are 2.18 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Fe2+ atoms to form a mixture of edge andmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1222155

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; Mg3FeO4; Fe-Mg-O

OSTI Identifier:: 1711622

DOI:: https://doi.org/10.17188/1711622

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                    The Materials Project. Materials Data on Mg3FeO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1711622.

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                    The Materials Project. Materials Data on Mg3FeO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711622

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                    The Materials Project. 2020.  
"Materials Data on Mg3FeO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711622.  https://www.osti.gov/servlets/purl/1711622. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1711622,

  title        = {Materials Data on Mg3FeO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg3FeO4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent FeO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.11 Å) and three longer (2.13 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.13 Å. Fe2+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Fe–O bond lengths are 2.18 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Fe2+ atoms to form a mixture of edge and corner-sharing OMg3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.},

  doi          = {10.17188/1711622},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1711622

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