Materials Data on Fe12O13 by Materials Project

doi:10.17188/1294772

Title: Materials Data on Fe12O13 by Materials Project

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Abstract

Fe12O13 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Fe+2.17+ sites. In the first Fe+2.17+ site, Fe+2.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Fe–O bond distances ranging from 2.09–2.23 Å. In the second Fe+2.17+ site, Fe+2.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Fe–O bond distances ranging from 2.11–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Fe+2.17+ atoms to form OFe5 square pyramids that share corners with three equivalent OFe6 octahedra, corners with six equivalent OFe5 square pyramids, edges with seven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 5–12°. In the second O2- site, O2- is bonded to six Fe+2.17+ atoms to form OFe6 octahedra that share corners with three OFe6 octahedra, corners with three equivalent OFe5 square pyramids, edges with six OFe6 octahedra, and edges with sixmore »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 24 00:00:00 EDT 2017

Other Number(s):: mp-764326

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; Fe12O13; Fe-O

OSTI Identifier:: 1294772

DOI:: https://doi.org/10.17188/1294772

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                    The Materials Project. Materials Data on Fe12O13 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1294772.

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                    The Materials Project. Materials Data on Fe12O13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1294772

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                    The Materials Project. 2017.  
"Materials Data on Fe12O13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1294772.  https://www.osti.gov/servlets/purl/1294772. Pub date:Mon Jul 24 00:00:00 EDT 2017

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@article{osti_1294772,

  title        = {Materials Data on Fe12O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe12O13 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Fe+2.17+ sites. In the first Fe+2.17+ site, Fe+2.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Fe–O bond distances ranging from 2.09–2.23 Å. In the second Fe+2.17+ site, Fe+2.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Fe–O bond distances ranging from 2.11–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Fe+2.17+ atoms to form OFe5 square pyramids that share corners with three equivalent OFe6 octahedra, corners with six equivalent OFe5 square pyramids, edges with seven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 5–12°. In the second O2- site, O2- is bonded to six Fe+2.17+ atoms to form OFe6 octahedra that share corners with three OFe6 octahedra, corners with three equivalent OFe5 square pyramids, edges with six OFe6 octahedra, and edges with six equivalent OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the third O2- site, O2- is bonded to six equivalent Fe+2.17+ atoms to form OFe6 octahedra that share corners with six equivalent OFe6 octahedra, edges with six equivalent OFe6 octahedra, and edges with six equivalent OFe5 square pyramids. The corner-sharing octahedral tilt angles are 4°.},

  doi          = {10.17188/1294772},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 24 00:00:00 EDT 2017},

  month        = {Mon Jul 24 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1294772

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