Materials Data on Mn13Fe3O32 by Materials Project

doi:10.17188/1300350

Title: Materials Data on Mn13Fe3O32 by Materials Project

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Abstract

Mn13Fe3O32 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Mn+4.31+ sites. In the first Mn+4.31+ site, Mn+4.31+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four MnO6 octahedra. There is four shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. In the second Mn+4.31+ site, Mn+4.31+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the third Mn+4.31+ site, Mn+4.31+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one FeO6 octahedra and edges with five MnO6 octahedra. There is five shorter (1.95 Å) and one longer (1.96 Å) Mn–O bond length. In the fourth Mn+4.31+ site, Mn+4.31+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.96 Å. In the fifth Mn+4.31+ site, Mn+4.31+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one FeO6 octahedramore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-771188

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; Mn13Fe3O32; Fe-Mn-O

OSTI Identifier:: 1300350

DOI:: https://doi.org/10.17188/1300350

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                    The Materials Project. Materials Data on Mn13Fe3O32 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1300350.

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                    The Materials Project. Materials Data on Mn13Fe3O32 by Materials Project.  United States.  doi:https://doi.org/10.17188/1300350

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                    The Materials Project. 2020.  
"Materials Data on Mn13Fe3O32 by Materials Project".  United States.  doi:https://doi.org/10.17188/1300350.  https://www.osti.gov/servlets/purl/1300350. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1300350,

  title        = {Materials Data on Mn13Fe3O32 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mn13Fe3O32 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Mn+4.31+ sites. In the first Mn+4.31+ site, Mn+4.31+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four MnO6 octahedra. There is four shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. In the second Mn+4.31+ site, Mn+4.31+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the third Mn+4.31+ site, Mn+4.31+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one FeO6 octahedra and edges with five MnO6 octahedra. There is five shorter (1.95 Å) and one longer (1.96 Å) Mn–O bond length. In the fourth Mn+4.31+ site, Mn+4.31+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.96 Å. In the fifth Mn+4.31+ site, Mn+4.31+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one FeO6 octahedra and edges with five MnO6 octahedra. There is two shorter (1.94 Å) and four longer (1.95 Å) Mn–O bond length. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.02 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with six MnO6 octahedra. All Fe–O bond lengths are 1.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.31+ and one Fe+2.67+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.31+ and one Fe+2.67+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.31+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.31+ and one Fe+2.67+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.31+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+4.31+ and one Fe+2.67+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.31+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.31+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.31+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.31+ and one Fe+2.67+ atom.},

  doi          = {10.17188/1300350},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1300350

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