Materials Data on Fe3OF9 by Materials Project

doi:10.17188/1662871

Title: Materials Data on Fe3OF9 by Materials Project

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Abstract

(FeF3)6O2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of four water molecules and one FeF3 framework. In the FeF3 framework, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six F atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. All Fe–F bond lengths are 1.96 Å. In the second Fe site, Fe is bonded to six F atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There is four shorter (1.97 Å) and two longer (1.98 Å) Fe–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the second F site, F is bonded in a bent 150 degrees geometry to two Fe atoms. In the third F site, F is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the fourth F site, F is bonded in a bent 150 degrees geometry to two equivalent Fe atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-24

Other Number(s):: mp-1194393

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; Fe3OF9; F-Fe-O

OSTI Identifier:: 1662871

DOI:: https://doi.org/10.17188/1662871

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                    The Materials Project. Materials Data on Fe3OF9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662871.

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                    The Materials Project. Materials Data on Fe3OF9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662871

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                    The Materials Project. 2020.  
"Materials Data on Fe3OF9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662871.  https://www.osti.gov/servlets/purl/1662871. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1662871,

  title        = {Materials Data on Fe3OF9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(FeF3)6O2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of four water molecules and one FeF3 framework. In the FeF3 framework, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six F atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. All Fe–F bond lengths are 1.96 Å. In the second Fe site, Fe is bonded to six F atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There is four shorter (1.97 Å) and two longer (1.98 Å) Fe–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the second F site, F is bonded in a bent 150 degrees geometry to two Fe atoms. In the third F site, F is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the fourth F site, F is bonded in a bent 150 degrees geometry to two equivalent Fe atoms.},

  doi          = {10.17188/1662871},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1662871

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