Insights into the Rich Polymorphism of the Na+ Ion Conductor Na3PS4 from the Perspective of Variable-Temperature Diffraction and Spectroscopy
Abstract
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 < TT < 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. Overall, 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.
- Authors:
-
[1];
[3];
[4];
[5];
[4];
[6];
[7];
[8];
[11];
[10];
[12];
[10]
- Univ. de Picardie Jules Verne, Amiens (France). Lab. de Réactivité et Chimie des Solides (LRCS); University of Bath (United Kingdom); ALISTORE European Research Inst., Amiens (France); Réseau sur le Stockage Électrochimique de l’Énergie (RS2E), Amiens (France)
- Univ. de Picardie Jules Verne, Amiens (France). Lab. de Physique de la Matière Condensée (LPMC)
- National Univ. of Singapore (Singapore)
- Institut Laue-Langevin (ILL), Grenoble (France)
- Newcastle Univ., Newcastle upon Tyne (United Kingdom); Newcastle Univ., Newcastle upon Tyne (United Kingdom). Centre for Energy
- CELLS—ALBA Synchrotron, ILL, Barcelona (Spain)
- Science and Technology Facilities Council (STFC), Oxford (United Kingdom). Rutherford Appleton Lab., ISIS Neutron Source
- Sorbonne Univ., Paris (France). Physico-Chimie des Electrolytes et Nano-systèmes Interfaciaux (PHENIX); Réseau sur le Stockage Électrochimique de l’Énergie (RS2E), Amiens (France)
- Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
- Univ. de Picardie Jules Verne, Amiens (France). Lab. de Réactivité et Chimie des Solides (LRCS); Réseau sur le Stockage Électrochimique de l’Énergie (RS2E), Amiens (France)
- Univ. of Stuttgart (Germany). Inst. of Materials Science,
- University of Bath (United Kingdom); ALISTORE European Research Inst., Amiens (France)
- Publication Date:
- Research Org.:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- Engineering and Physical Sciences Research Council (EPSRC); Newcastle University; Singapore National Science Foundation; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division
- OSTI Identifier:
- 1833596
- Grant/Contract Number:
- AC02-06CH11357
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Chemistry of Materials
- Additional Journal Information:
- Journal Volume: 33; Journal Issue: 14; Journal ID: ISSN 0897-4756
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Raman spectroscopy; Group theory; Chemical structure; Phase transitions; Lattices
Citation Formats
Famprikis, Theodosios, Bouyanfif, Houssny, Canepa, Pieremanuele, Zbiri, Mohamed, Dawson, James A., Suard, Emmanuelle, Fauth, François, Playford, Helen Y., Dambournet, Damien, Borkiewicz, Olaf J., Courty, Matthieu, Clemens, Oliver, Chotard, Jean-Noël, Islam, M. Saiful, and Masquelier, Christian. Insights into the Rich Polymorphism of the Na+ Ion Conductor Na3PS4 from the Perspective of Variable-Temperature Diffraction and Spectroscopy. United States: N. p., 2021.
Web. doi:10.1021/acs.chemmater.1c01113.
Famprikis, Theodosios, Bouyanfif, Houssny, Canepa, Pieremanuele, Zbiri, Mohamed, Dawson, James A., Suard, Emmanuelle, Fauth, François, Playford, Helen Y., Dambournet, Damien, Borkiewicz, Olaf J., Courty, Matthieu, Clemens, Oliver, Chotard, Jean-Noël, Islam, M. Saiful, & Masquelier, Christian. Insights into the Rich Polymorphism of the Na+ Ion Conductor Na3PS4 from the Perspective of Variable-Temperature Diffraction and Spectroscopy. United States. https://doi.org/10.1021/acs.chemmater.1c01113
Famprikis, Theodosios, Bouyanfif, Houssny, Canepa, Pieremanuele, Zbiri, Mohamed, Dawson, James A., Suard, Emmanuelle, Fauth, François, Playford, Helen Y., Dambournet, Damien, Borkiewicz, Olaf J., Courty, Matthieu, Clemens, Oliver, Chotard, Jean-Noël, Islam, M. Saiful, and Masquelier, Christian. Fri .
"Insights into the Rich Polymorphism of the Na+ Ion Conductor Na3PS4 from the Perspective of Variable-Temperature Diffraction and Spectroscopy". United States. https://doi.org/10.1021/acs.chemmater.1c01113. https://www.osti.gov/servlets/purl/1833596.
@article{osti_1833596,
title = {Insights into the Rich Polymorphism of the Na+ Ion Conductor Na3PS4 from the Perspective of Variable-Temperature Diffraction and Spectroscopy},
author = {Famprikis, Theodosios and Bouyanfif, Houssny and Canepa, Pieremanuele and Zbiri, Mohamed and Dawson, James A. and Suard, Emmanuelle and Fauth, François and Playford, Helen Y. and Dambournet, Damien and Borkiewicz, Olaf J. and Courty, Matthieu and Clemens, Oliver and Chotard, Jean-Noël and Islam, M. Saiful and Masquelier, Christian},
abstractNote = {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 < TT < 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. Overall, 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.},
doi = {10.1021/acs.chemmater.1c01113},
journal = {Chemistry of Materials},
number = 14,
volume = 33,
place = {United States},
year = {2021},
month = {7}
}
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