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@ARTICLE{Goldmann:1050211,
      author       = {Goldmann, Benedek A. and Rosenbach, Carolin and Evans,
                      Hayden A. and Helm, Bianca and Wankmiller, Björn and Maus,
                      Oliver and Suard, Emmanuelle and Nazar, Linda F. and Hansen,
                      Michael Ryan and Morgan, Benjamin J. and Islam, M. Saiful
                      and Zeier, Wolfgang},
      title        = {{R}otational {S}tacking {F}aults in the {I}onic {C}onductor
                      ${L}i_3 {S}c{C}l_6$},
      journal      = {Chemistry of materials},
      volume       = {37},
      number       = {24},
      issn         = {0897-4756},
      address      = {Washington, DC},
      publisher    = {American Chemical Society},
      reportid     = {FZJ-2026-00029},
      pages        = {9858 - 9868},
      year         = {2025},
      abstract     = {Halide-based solid electrolytes have gained recent interest
                      due to their promising ionic conductivity and wide
                      electrochemical stability window, but the influence of
                      synthesis conditions on structure is not fully
                      characterized. Here, we report a combined experimental and
                      computational study of the effect of thermal treatment
                      temperature on the structure and $Li^+$ conduction dynamics
                      of the superionic halide $Li_3ScCl_6$. Synchrotron
                      diffraction analysis shows that samples treated between 450
                      °C and 750 °C form the monoclinic $Li_3ScCl_6$ structure
                      and contain rotational stacking faults, whose density
                      increases with thermal treatment temperature and mechanical
                      processing time. Impedance spectroscopy, nuclear magnetic
                      resonance spectroscopy, and molecular dynamics simulations
                      using machine-learned interatomic potentials, however,
                      indicate that these faults have a negligible effect on
                      long-range $Li^+$ conductivity, though local $Li^+$ dynamics
                      are modified. This work demonstrates that $Li_3ScCl_6$
                      maintains robust transport properties despite rotational
                      stacking faults, and highlights the importance of in-depth
                      structural analyses for understanding the relationships
                      between synthesis protocols, structure, and ionic transport
                      in halide solid electrolytes.},
      cin          = {IMD-4},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IMD-4-20141217},
      pnm          = {1111 - Effective System Transformation Pathways (POF4-111)},
      pid          = {G:(DE-HGF)POF4-1111},
      typ          = {PUB:(DE-HGF)16},
      doi          = {10.1021/acs.chemmater.5c02303},
      url          = {https://juser.fz-juelich.de/record/1050211},
}