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@ARTICLE{Helm:908088,
      author       = {Helm, Bianca and Minafra, Nicolò and Wankmiller, Björn
                      and Agne, Matthias T. and Li, Cheng and Senyshyn, Anatoliy
                      and Hansen, Michael Ryan and Zeier, Wolfgang G.},
      title        = {{C}orrelating {S}tructural {D}isorder to ${L}i^+$ {I}on
                      {T}ransport in ${L}i_{4–x}{G}e_{1–x}{S}b_x{S}_4$ (0 ≤
                      x ≤ 0.2)},
      journal      = {Chemistry of materials},
      volume       = {34},
      number       = {12},
      issn         = {0897-4756},
      address      = {Washington, DC},
      publisher    = {American Chemical Society},
      reportid     = {FZJ-2022-02367},
      pages        = {5558–5570},
      year         = {2022},
      abstract     = {Strong compositional influences are known to affect the
                      ionic transport within the thio-LISICON family, however, a
                      deeper understanding of the resulting structure - transport
                      correlations have up until now been lacking. Employing a
                      combination of high-resolution neutron diffraction,
                      impedance spectroscopy and nuclear magnetic resonance
                      spectroscopy, together with bond valence site energy
                      calculations and the maximum entropy method for determining
                      the underlying Li+ scattering density distribution of a
                      crystal structure, this work assesses the impact of the Li+
                      substructure and charge carrier density on the ionic
                      transport within the Li4-xGe1-xSbxS4 substitution series. By
                      incorporating Sb5+ into Li4GeS4, an anisometric expansion of
                      the unit cell is observed. An additional Li+ position is
                      found as soon as (SbS4)3− polyhedra are present, leading
                      to a better local polyhedral connectivity and a higher
                      disorder in the Li+ substructure. Here, we are able to
                      relate structural disorder to an increase in configurational
                      entropy, together with a two order-of-magnitude increase in
                      ionic conductivity. This result reinforces the typically
                      believed paradigm that structural disorder leads to
                      improvements in ionic transport.},
      cin          = {IEK-12},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-12-20141217},
      pnm          = {1221 - Fundamentals and Materials (POF4-122)},
      pid          = {G:(DE-HGF)POF4-1221},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000819657500001},
      doi          = {10.1021/acs.chemmater.2c00608},
      url          = {https://juser.fz-juelich.de/record/908088},
}