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|a 10.1021/acs.chemmater.1c01113
|2 doi
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|a pubmed24n1100.xml
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|a (NLM)34483480
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|a DE-627
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|a eng
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|a Famprikis, Theodosios
|e verfasserin
|4 aut
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|a Insights into the Rich Polymorphism of the Na+ Ion Conductor Na3PS4 from the Perspective of Variable-Temperature Diffraction and Spectroscopy
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|c 2021
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Revised 07.09.2021
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2021 The Authors. Published by American Chemical Society.
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|a Solid electrolytes are crucial for next-generation solid-state batteries, and Na3PS4 is one of the most promising Na+ conductors for such applications, despite outstanding questions regarding its structural polymorphs. In this contribution, we present a detailed investigation of the evolution in structure and dynamics of Na3PS4 over a wide temperature range 30 < T < 600 °C through combined experimental-computational analysis. Although Bragg diffraction experiments indicate a second-order phase transition from the tetragonal ground state (α, P4̅21 c) to the cubic polymorph (β, I4̅3m) above ∼250 °C, pair distribution function analysis in real space and Raman spectroscopy indicate remnants of a tetragonal character in the range 250 < T < 500 °C, which we attribute to dynamic local tetragonal distortions. The first-order phase transition to the mesophasic high-temperature polymorph (γ, Fddd) is associated with a sharp volume increase and the onset of liquid-like dynamics for sodium-cations (translational) and thiophosphate-polyanions (rotational) evident by inelastic neutron and Raman spectroscopies, as well as pair-distribution function and molecular dynamics analyses. These results shed light on the rich polymorphism of Na3PS4 and are relevant for a range host of high-performance materials deriving from the Na3PS4 structural archetype
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|a Journal Article
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|a Bouyanfif, Houssny
|e verfasserin
|4 aut
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|a Canepa, Pieremanuele
|e verfasserin
|4 aut
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|a Zbiri, Mohamed
|e verfasserin
|4 aut
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|a Dawson, James A
|e verfasserin
|4 aut
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|a Suard, Emmanuelle
|e verfasserin
|4 aut
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|a Fauth, François
|e verfasserin
|4 aut
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|a Playford, Helen Y
|e verfasserin
|4 aut
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|a Dambournet, Damien
|e verfasserin
|4 aut
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|a Borkiewicz, Olaf J
|e verfasserin
|4 aut
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|a Courty, Matthieu
|e verfasserin
|4 aut
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|a Clemens, Oliver
|e verfasserin
|4 aut
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|a Chotard, Jean-Noël
|e verfasserin
|4 aut
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|a Islam, M Saiful
|e verfasserin
|4 aut
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|a Masquelier, Christian
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Chemistry of materials : a publication of the American Chemical Society
|d 1998
|g 33(2021), 14 vom: 27. Juli, Seite 5652-5667
|w (DE-627)NLM098194763
|x 0897-4756
|7 nnns
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|g volume:33
|g year:2021
|g number:14
|g day:27
|g month:07
|g pages:5652-5667
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|u http://dx.doi.org/10.1021/acs.chemmater.1c01113
|3 Volltext
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