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024 7 _ |a 10.1039/D3CP05089K
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024 7 _ |a 1463-9076
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100 1 _ |a Schuett, Judith
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245 _ _ |a Interstitial or interstitialcy: effect of the cation size on the migration mechanism in NaSICON materials
260 _ _ |a Cambridge
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|b RSC Publ.
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520 _ _ |a 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.
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536 _ _ |a DFG project 452855747 - Bestimmung der ionischen Leitfähigkeit von kationenleitenden Elektrolyten mittels Kinetik Monte Carlo Simulationen (452855747)
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700 1 _ |a Schillings, Johanna
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700 1 _ |a Neitzel-Grieshammer, Steffen
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773 _ _ |a 10.1039/D3CP05089K
|g Vol. 26, no. 3, p. 2190 - 2204
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|t Physical chemistry, chemical physics
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