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@ARTICLE{Helm:903325,
      author       = {Helm, Bianca and Schlem, Roman and Wankmiller, Björn and
                      Banik, Ananya and Gautam, Ajay and Ruhl, Justine and Li,
                      Cheng and Hansen, Michael Ryan and Zeier, Wolfgang},
      title        = {{E}xploring {A}liovalent {S}ubstitutions in the {L}ithium
                      {H}alide {S}uperionic {C}onductor ${L}i\<sub\>3–$
                      $x\</sub\>{I}n\<sub\>1–$
                      $x\</sub\>{Z}r\<sub\>x\</sub\>{C}l\<sub\>6\</sub\>$ (0 ≤ x
                      ≤ 0.5)},
      journal      = {Chemistry of materials},
      volume       = {33},
      number       = {12},
      issn         = {0897-4756},
      address      = {Washington, DC},
      publisher    = {American Chemical Society},
      reportid     = {FZJ-2021-05019},
      pages        = {4773 - 4782},
      year         = {2021},
      abstract     = {In recent years, ternary halides
                      Li<sub>3</sub>MX<sub>6</sub> (M = Y, Er, In; X = Cl, Br, I)
                      have garnered attention assolid electrolytes due to their
                      wide electrochemical stability window and favorable
                      roomtemperatureconductivities. In this material class, the
                      influences of iso- or aliovalentsubstitutions are so far
                      rarely studied in-depth, despite this being a common tool
                      for correlatingstructure and transport properties. In this
                      work, we investigate the impact of Zr substitution onthe
                      structure and ionic conductivity of
                      Li<sub>3</sub>InCl<sub>6</sub>
                      (Li<sub>3-x</sub>In<sub>1-x</sub>Zr<sub>x</sub>Cl<sub>6</sub>
                      with 0 ≤ x ≤ 0.5) using acombination of neutron
                      diffraction, nuclear magnetic resonance and impedance
                      spectroscopy.Analysis of high-resolution diffraction data
                      shows the presence of an additional tetrahedrallycoordinated
                      lithium position together with cation site-disorder, both of
                      which have not beenreported previously for
                      Li<sub>3</sub>InCl<sub>6</sub>. This Li<sup>+</sup> position
                      and cation disorder lead to the formation ofa
                      three-dimensional lithium ion diffusion channel, instead of
                      the expected two-dimensionaldiffusion. Upon Zr<sup>4+</sup>
                      substitution, the structure exhibits non-uniform volume
                      changes alongwith an increasing number of vacancies, all of
                      which lead to an increasing ionic conductivity inthis series
                      of solid solutions},
      cin          = {IEK-12},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-12-20141217},
      pnm          = {1221 - Fundamentals and Materials (POF4-122) / EProFest -
                      Evaluation von Prozessen zur Produktion von
                      Festkörperbatteriekomponenten (13XP0346B)},
      pid          = {G:(DE-HGF)POF4-1221 / G:(BMBF)13XP0346B},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000665651400048},
      doi          = {10.1021/acs.chemmater.1c01348},
      url          = {https://juser.fz-juelich.de/record/903325},
}