View in EDS HTML Full Text PDF Full Text

F K‐edge XAS as a tool to examine F environments in complex inorganic systems.

Saved in:
Bibliographic Details
Title: F K‐edge XAS as a tool to examine F environments in complex inorganic systems.
Authors: Dixon Wilkins, Malin C.1 (AUTHOR) m.dixonwilkins@wsu.edu, Bussey, John M.1 (AUTHOR), McCloy, John S.1 (AUTHOR)
Source: Journal of Synchrotron Radiation. May2026, Vol. 33 Issue 3, p715-724. 10p.
Subjects: X-ray absorption spectra, Fluorine compounds, Spectrum analysis, Fluoride glasses, Inorganic chemistry
Abstract: As part of an effort to establish the principles and application of F K‐edge X‐ray absorption spectra to complex inorganic systems, the F K‐edge spectra of a range of glasses, minerals and synthetic crystalline compounds are presented and discussed in terms of the F environments present. Crystalline fluorides often display richly detailed spectra as a result of the small core‐hole broadening at the F K‐edge, and the analysis of the spectra is presented by way of examining trends in material structure and bonding, spectral fingerprinting, and linear combination fitting. The benefits and drawbacks of each method of analysis are discussed, and recommendations for collection of high quality spectra are presented. The speciation of F in three oxide glasses is established by comparison of the observed F K‐edge spectra with the spectra of suitable crystalline reference material. The F environments determined this way are in excellent agreement with previous works that utilized other methods of probing the F speciation, though in one case ambiguity in the observed spectrum does prevent definitive identification. F K‐edge spectra were also calculated using the FEFF software package, with the aim of calculating spectra that reproduce the experimental spectra accurately with a minimum of prior knowledge and assumptions. The spectrum of CaF2 was calculated with a wide range of simulation parameters, and comparisons with experimental data are made to facilitate a simple computational workflow, that is validated by application to the simulation of the spectrum of Ca4Si2O7F2. Observations and recommendations are made that will assist other experimenters in the collection and analysis of future high‐quality F K‐edge spectra. The data and analyses presented establish F K‐edge X‐ray absorption spectroscopy as a powerful tool for the characterization of F speciation and environments in complex inorganic materials. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Synchrotron Radiation is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
Full text is not displayed to guests.
FullText Links:
  – Type: pdflink
Text:
  Availability: 1
Header DbId: egs
DbLabel: Engineering Source
An: 193520500
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
IllustrationInfo
Items – Name: Title
  Label: Title
  Group: Ti
  Data: F K‐edge XAS as a tool to examine F environments in complex inorganic systems.
– Name: Author
  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AR" term="%22Dixon+Wilkins%2C+Malin+C%2E%22">Dixon Wilkins, Malin C.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> m.dixonwilkins@wsu.edu</i><br /><searchLink fieldCode="AR" term="%22Bussey%2C+John+M%2E%22">Bussey, John M.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22McCloy%2C+John+S%2E%22">McCloy, John S.</searchLink><relatesTo>1</relatesTo> (AUTHOR)
– Name: TitleSource
  Label: Source
  Group: Src
  Data: <searchLink fieldCode="JN" term="%22Journal+of+Synchrotron+Radiation%22">Journal of Synchrotron Radiation</searchLink>. May2026, Vol. 33 Issue 3, p715-724. 10p.
– Name: Subject
  Label: Subjects
  Group: Su
  Data: <searchLink fieldCode="DE" term="%22X-ray+absorption+spectra%22">X-ray absorption spectra</searchLink><br /><searchLink fieldCode="DE" term="%22Fluorine+compounds%22">Fluorine compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Spectrum+analysis%22">Spectrum analysis</searchLink><br /><searchLink fieldCode="DE" term="%22Fluoride+glasses%22">Fluoride glasses</searchLink><br /><searchLink fieldCode="DE" term="%22Inorganic+chemistry%22">Inorganic chemistry</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: As part of an effort to establish the principles and application of F K‐edge X‐ray absorption spectra to complex inorganic systems, the F K‐edge spectra of a range of glasses, minerals and synthetic crystalline compounds are presented and discussed in terms of the F environments present. Crystalline fluorides often display richly detailed spectra as a result of the small core‐hole broadening at the F K‐edge, and the analysis of the spectra is presented by way of examining trends in material structure and bonding, spectral fingerprinting, and linear combination fitting. The benefits and drawbacks of each method of analysis are discussed, and recommendations for collection of high quality spectra are presented. The speciation of F in three oxide glasses is established by comparison of the observed F K‐edge spectra with the spectra of suitable crystalline reference material. The F environments determined this way are in excellent agreement with previous works that utilized other methods of probing the F speciation, though in one case ambiguity in the observed spectrum does prevent definitive identification. F K‐edge spectra were also calculated using the FEFF software package, with the aim of calculating spectra that reproduce the experimental spectra accurately with a minimum of prior knowledge and assumptions. The spectrum of CaF2 was calculated with a wide range of simulation parameters, and comparisons with experimental data are made to facilitate a simple computational workflow, that is validated by application to the simulation of the spectrum of Ca4Si2O7F2. Observations and recommendations are made that will assist other experimenters in the collection and analysis of future high‐quality F K‐edge spectra. The data and analyses presented establish F K‐edge X‐ray absorption spectroscopy as a powerful tool for the characterization of F speciation and environments in complex inorganic materials. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Synchrotron Radiation is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=193520500
RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1107/S1600577526002821
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 10
        StartPage: 715
    Subjects:
      – SubjectFull: X-ray absorption spectra
        Type: general
      – SubjectFull: Fluorine compounds
        Type: general
      – SubjectFull: Spectrum analysis
        Type: general
      – SubjectFull: Fluoride glasses
        Type: general
      – SubjectFull: Inorganic chemistry
        Type: general
    Titles:
      – TitleFull: F K‐edge XAS as a tool to examine F environments in complex inorganic systems.
        Type: main
  BibRelationships:
    HasContributorRelationships:
      – PersonEntity:
          Name:
            NameFull: Dixon Wilkins, Malin C.
      – PersonEntity:
          Name:
            NameFull: Bussey, John M.
      – PersonEntity:
          Name:
            NameFull: McCloy, John S.
    IsPartOfRelationships:
      – BibEntity:
          Dates:
            – D: 01
              M: 05
              Text: May2026
              Type: published
              Y: 2026
          Identifiers:
            – Type: issn-print
              Value: 09090495
          Numbering:
            – Type: volume
              Value: 33
            – Type: issue
              Value: 3
          Titles:
            – TitleFull: Journal of Synchrotron Radiation
              Type: main
ResultId 1