% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Schuett:1025018,
      author       = {Schuett, Judith and Schillings, Johanna and
                      Neitzel-Grieshammer, Steffen},
      title        = {{I}nterstitial or interstitialcy: effect of the cation size
                      on the migration mechanism in {N}a{SICON} materials},
      journal      = {Physical chemistry, chemical physics},
      volume       = {26},
      number       = {3},
      issn         = {1463-9076},
      address      = {Cambridge},
      publisher    = {RSC Publ.},
      reportid     = {FZJ-2024-02612},
      pages        = {2190 - 2204},
      year         = {2024},
      abstract     = {Sodium superionic conductors (NaSICONs) with general
                      formula NaM2A3O12 have attracted significant attention as
                      solid electrolytes for all solid-state batteries owing to
                      their remarkable room temperature ionic conductivity in the
                      order of 10−3 S cm−1. Their flexible structural
                      framework, which allows the incorporation of various
                      aliovalent cations, affects the Na+ ion transport. However,
                      establishing a straightforward correlation between Na+
                      mobility and NaSICON composition proves challenging due to
                      competing influences such as framework alteration and
                      stoichiometric changes of the cation substituents and thus
                      the mobile Na+ ions. Therefore, we systematically
                      investigate the NaSICON system across various
                      Na1+xM2SixP3−xO12 compositions. We unravel and examine
                      independently two key aspects impacting the Na+ ion
                      transport in NaSICONs: structural factors determined by
                      introduced M4+ framework cations and the substitution level
                      (x). By employing DFT calculations, we explore the
                      interstitial- and interstitialcy-like migration mechanisms,
                      revealing that these mechanisms and the associated migration
                      energies are primarily influenced by metastable transient
                      states traversed during the Na+ ion migration. The stability
                      of these transient states, in turn, depends on the spatial
                      arrangement of the Na+ ions, the size of the M4+ cations
                      defining the structural framework, and x. This study
                      enhances our fundamental understanding of Na+ ion migration
                      within NaSICONs across a wide range of compositions. The
                      findings offer valuable insights into the microscopic
                      aspects of NaSICON materials and provide essential guidance
                      for prospective studies in this field.},
      cin          = {IEK-12},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-12-20141217},
      pnm          = {1221 - Fundamentals and Materials (POF4-122) / DFG project
                      452855747 - Bestimmung der ionischen Leitfähigkeit von
                      kationenleitenden Elektrolyten mittels Kinetik Monte Carlo
                      Simulationen (452855747)},
      pid          = {G:(DE-HGF)POF4-1221 / G:(GEPRIS)452855747},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {38164803},
      UT           = {WOS:001134532100001},
      doi          = {10.1039/D3CP05089K},
      url          = {https://juser.fz-juelich.de/record/1025018},
}