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@ARTICLE{Till:907894,
      author       = {Till, Paul and Agne, Matthias and Kraft, Marvin A. and
                      Courty, Matthieu and Famprikis, Theodosios and Ghidiu,
                      Michael and Krauskopf, Thorben and Masquelier, Christian and
                      Zeier, Wolfgang G.},
      title        = {{T}wo-{D}imensional {S}ubstitution {S}eries
                      ${N}a_3{P}_{1-x}{S}b_x{S}_{4-y}{S}e_y$: {B}eyond {S}tatic
                      {D}escription of {S}tructural {B}ottlenecks for ${N}a^{+}$
                      {T}ransport},
      journal      = {Chemistry of materials},
      volume       = {34},
      number       = {5},
      issn         = {0897-4756},
      address      = {Washington, DC},
      publisher    = {American Chemical Society},
      reportid     = {FZJ-2022-02273},
      pages        = {2410 - 2421},
      year         = {2022},
      abstract     = {Highly conductive solid electrolytes are fundamental for
                      all solid-state batteries with low inner cell resistance.
                      Such fast solid electrolytes are often found by systematic
                      substitution experiments in which one atom is exchanged for
                      another, and corresponding changes in ionic transport are
                      monitored. With this strategy, compositions with the most
                      promising transport properties can be identified fast and
                      reliably. However, the substitution of one element does not
                      only influence the crystal structure and diffusion channel
                      size (static) but also the underlying bonding interactions
                      and with it the vibrational properties of the lattice
                      (dynamic). Since both static and dynamic properties
                      influence the diffusion process, simple one-dimensional
                      substitution series only provide limited insights to the
                      importance of changes in the structure and lattice dynamics
                      for the transport properties. To overcome these limitations,
                      we make use of a two-dimensional substitution approach,
                      investigating and comparing the four single-substitution
                      series Na3P1–xSbxS4, Na3P1–xSbxSe4, Na3PS4–ySey, and
                      Na3SbS4–ySey. Specifically, we find that the diffusion
                      channel size represented by the distance between S/Se ions
                      cannot explain the observed changes of activation barriers
                      throughout the whole substitution system. Melting
                      temperatures and the herein newly defined anharmonic bulk
                      modulus─as descriptors for bonding interactions and
                      corresponding lattice dynamics─correlate well with the
                      activation barriers, highlighting the relevance of lattice
                      softness for the ion transport in this class of fast ion
                      conductors.},
      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:000812137700001},
      doi          = {10.1021/acs.chemmater.1c04445},
      url          = {https://juser.fz-juelich.de/record/907894},
}