Materials Data on Fe5(O4F)2 by Materials Project

doi:10.17188/1757518

Title: Materials Data on Fe5(O4F)2 by Materials Project

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Abstract

Fe5(O4F)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Fe–O bond distances ranging from 1.93–2.03 Å. The Fe–F bond length is 2.11 Å. In the second Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–O bond distances ranging from 1.95–1.97 Å. The Fe–F bond length is 2.09 Å. In the third Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There is two shorter (1.92 Å) and two longer (2.03 Å) Fe–O bond length. Both Fe–F bond lengths are 2.05 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planarmore »« less

Authors:: The Materials Project

Publication Date:: Thu Sep 03 00:00:00 EDT 2020

Other Number(s):: mp-1178270

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(O4F)2; F-Fe-O

OSTI Identifier:: 1757518

DOI:: https://doi.org/10.17188/1757518

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                    The Materials Project. Materials Data on Fe5(O4F)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1757518.

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                    The Materials Project. Materials Data on Fe5(O4F)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1757518

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                    The Materials Project. 2020.  
"Materials Data on Fe5(O4F)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1757518.  https://www.osti.gov/servlets/purl/1757518. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1757518,

  title        = {Materials Data on Fe5(O4F)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe5(O4F)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Fe–O bond distances ranging from 1.93–2.03 Å. The Fe–F bond length is 2.11 Å. In the second Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–O bond distances ranging from 1.95–1.97 Å. The Fe–F bond length is 2.09 Å. In the third Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There is two shorter (1.92 Å) and two longer (2.03 Å) Fe–O bond length. Both Fe–F bond lengths are 2.05 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. F is bonded in a distorted trigonal planar geometry to three Fe atoms.},

  doi          = {10.17188/1757518},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Sep 03 00:00:00 EDT 2020},

  month        = {Thu Sep 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1757518

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