Materials Data on Fe5(OF4)2 by Materials Project

doi:10.17188/1305807

Title: Materials Data on Fe5(OF4)2 by Materials Project

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Abstract

Fe5(OF4)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. The Fe–O bond length is 2.04 Å. There are a spread of Fe–F bond distances ranging from 2.10–2.21 Å. In the second Fe+2.40+ site, Fe+2.40+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. Both Fe–O bond lengths are 2.00 Å. There are two shorter (2.21 Å) and two longer (2.24 Å) Fe–F bond lengths. In the third Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. The Fe–O bond length is 1.84 Å. There are a spread of Fe–F bond distances ranging from 2.02–2.08 Å. O2- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. There are four inequivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2017-07-21

Other Number(s):: mp-778823

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; Fe5(OF4)2; F-Fe-O

OSTI Identifier:: 1305807

DOI:: https://doi.org/10.17188/1305807

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                    The Materials Project. Materials Data on Fe5(OF4)2 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1305807.

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                    The Materials Project. Materials Data on Fe5(OF4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1305807

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                    The Materials Project. 2017.  
"Materials Data on Fe5(OF4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1305807.  https://www.osti.gov/servlets/purl/1305807. Pub date:Fri Jul 21 00:00:00 EDT 2017

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@article{osti_1305807,

  title        = {Materials Data on Fe5(OF4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe5(OF4)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. The Fe–O bond length is 2.04 Å. There are a spread of Fe–F bond distances ranging from 2.10–2.21 Å. In the second Fe+2.40+ site, Fe+2.40+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. Both Fe–O bond lengths are 2.00 Å. There are two shorter (2.21 Å) and two longer (2.24 Å) Fe–F bond lengths. In the third Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. The Fe–O bond length is 1.84 Å. There are a spread of Fe–F bond distances ranging from 2.02–2.08 Å. O2- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms.},

  doi          = {10.17188/1305807},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1305807

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