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@ARTICLE{Fallon:1041124,
      author       = {Fallon, M. Jewels and Faka, Vasiliki and Lange, Martin
                      Alexander and Kraft, Marvin and Suard, Emmanuelle and
                      Connolly, Eamonn T. and Francisco, Brian E. and Squires,
                      Alexander G. and Zeier, Wolfgang G.},
      title        = {{E}xploring the {A}nion {S}ite {D}isorder {K}inetics in
                      {L}ithium {A}rgyrodites},
      journal      = {Journal of the American Chemical Society},
      volume       = {147},
      number       = {12},
      issn         = {0002-7863},
      address      = {Washington, DC},
      publisher    = {ACS Publications},
      reportid     = {FZJ-2025-02158},
      pages        = {10151 - 10159},
      year         = {2025},
      note         = {funding from the Deutsche Forschungsgemeinschaft under
                      project number 459785385},
      abstract     = {Lithium argyrodites $Li_6PS_5X (X = Cl, Br, I)$ are a
                      promising class of solid-state electrolytes with the
                      potential to achieve high conductivities (>10
                      $mS·cm^{–1})$ necessary for use in solid-state batteries.
                      Previous research has shown that structural factors, in
                      particular, site disorder between the sulfide and halide
                      anions, can impact the ionic conductivity of lithium
                      argyrodites. One current hypothesis for this correlation
                      between anion site disorder and ionic transport is a
                      connection to the lithium-ion substructure. However, as
                      there is limited research surrounding the anion disordering
                      process itself, this relationship has yet to be fully
                      understood. This research explores the impact of the
                      composition and synthesis on the anion disordering process
                      through the $Li_{6+x}P_{1–x}Si_xS_5Br$ ($x$ = 0 to 0.4 in
                      0.1 steps) series of substitutions quenched from different
                      annealing temperatures. Ex situ and in situ diffraction
                      studies show that the anion site disorder within the
                      compounds increases upon Si introduction only for samples
                      quenched from higher annealing temperatures but remains
                      relatively constant at lower annealing temperatures. Based
                      on in situ diffraction measurements, we further monitor the
                      effects of anion mobility at elevated temperatures allowing
                      inference of slower anion disordering kinetics with changing
                      compositional content. We complement the experimental work
                      using nudged-elastic band calculations showing the overall
                      preference of anions for their specific sites and the
                      possibility of anion mobility. This work provides insight
                      into the argyrodites and shows that the anion disordering
                      can be monitored and that the composition has strong
                      influences on the disordering process.},
      cin          = {IMD-4},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IMD-4-20141217},
      pnm          = {1221 - Fundamentals and Materials (POF4-122)},
      pid          = {G:(DE-HGF)POF4-1221},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {40073401},
      UT           = {WOS:001445829000001},
      doi          = {10.1021/jacs.4c14466},
      url          = {https://juser.fz-juelich.de/record/1041124},
}