Materials Data on FeSeO3F by Materials Project

doi:10.17188/1705625

Title: Materials Data on FeSeO3F by Materials Project

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Abstract

FeSeO3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to four O2- and two equivalent F1- atoms to form edge-sharing FeO4F2 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.10 Å. There are one shorter (1.99 Å) and one longer (2.04 Å) Fe–F bond lengths. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. F1- is bonded in a water-like geometry to two equivalent Fe3+ atoms.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1190442

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; FeSeO3F; F-Fe-O-Se

OSTI Identifier:: 1705625

DOI:: https://doi.org/10.17188/1705625

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                    The Materials Project. Materials Data on FeSeO3F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1705625.

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                    The Materials Project. Materials Data on FeSeO3F by Materials Project.  United States.  doi:https://doi.org/10.17188/1705625

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                    The Materials Project. 2020.  
"Materials Data on FeSeO3F by Materials Project".  United States.  doi:https://doi.org/10.17188/1705625.  https://www.osti.gov/servlets/purl/1705625. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1705625,

  title        = {Materials Data on FeSeO3F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {FeSeO3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to four O2- and two equivalent F1- atoms to form edge-sharing FeO4F2 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.10 Å. There are one shorter (1.99 Å) and one longer (2.04 Å) Fe–F bond lengths. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. F1- is bonded in a water-like geometry to two equivalent Fe3+ atoms.},

  doi          = {10.17188/1705625},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1705625

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