Materials Data on Fe2CO5 by Materials Project

doi:10.17188/1691075

Title: Materials Data on Fe2CO5 by Materials Project

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Abstract

Fe2O2CO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ 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 59–60°. There are a spread of Fe–O bond distances ranging from 1.84–2.12 Å. In the second Fe3+ site, Fe3+ 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 59–60°. There are a spread of Fe–O bond distances ranging from 1.93–2.09 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.36 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one C4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one C4+ atom. In the fourth O2- site, O2- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1199200

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; Fe2CO5; C-Fe-O

OSTI Identifier:: 1691075

DOI:: https://doi.org/10.17188/1691075

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                    The Materials Project. Materials Data on Fe2CO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1691075.

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                    The Materials Project. Materials Data on Fe2CO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1691075

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                    The Materials Project. 2020.  
"Materials Data on Fe2CO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1691075.  https://www.osti.gov/servlets/purl/1691075. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1691075,

  title        = {Materials Data on Fe2CO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe2O2CO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ 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 59–60°. There are a spread of Fe–O bond distances ranging from 1.84–2.12 Å. In the second Fe3+ site, Fe3+ 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 59–60°. There are a spread of Fe–O bond distances ranging from 1.93–2.09 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.36 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one C4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms.},

  doi          = {10.17188/1691075},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1691075

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