Home > Publications database > Two-Dimensional Substitution Series $Na_3P_{1-x}Sb_xS_{4-y}Se_y$: Beyond Static Description of Structural Bottlenecks for $Na^{+}$ Transport > print

001     907894
005     20240712113056.0
024 7 _ |a 10.1021/acs.chemmater.1c04445
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024 7 _ |a 0897-4756
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024 7 _ |a 1520-5002
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037 _ _ |a FZJ-2022-02273
082 _ _ |a 540
100 1 _ |a Till, Paul
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245 _ _ |a Two-Dimensional Substitution Series $Na_3P_{1-x}Sb_xS_{4-y}Se_y$: Beyond Static Description of Structural Bottlenecks for $Na^{+}$ Transport
260 _ _ |a Washington, DC
|c 2022
|b American Chemical Society
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520 _ _ |a 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.
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700 1 _ |a Agne, Matthias
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700 1 _ |a Kraft, Marvin A.
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700 1 _ |a Courty, Matthieu
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700 1 _ |a Famprikis, Theodosios
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700 1 _ |a Ghidiu, Michael
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700 1 _ |a Krauskopf, Thorben
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700 1 _ |a Masquelier, Christian
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700 1 _ |a Zeier, Wolfgang G.
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773 _ _ |a 10.1021/acs.chemmater.1c04445
|g Vol. 34, no. 5, p. 2410 - 2421
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|t Chemistry of materials
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|y 2022
|x 0897-4756
856 4 _ |u https://juser.fz-juelich.de/record/907894/files/acs.chemmater.1c04445.pdf
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856 4 _ |y Published on 2022-02-25. Available in OpenAccess from 2023-02-25.
|u https://juser.fz-juelich.de/record/907894/files/Manuscript_pre_journal_format.pdf
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