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| Home > Publications database > Solid Ion Conductors under Pressure: In Situ Monitoring of the Tetragonal to Cubic Phase Transition of $Na_3SbS_4$ and $Na_3PS_4$ > print |
| Home > Publications database > Solid Ion Conductors under Pressure: In Situ Monitoring of the Tetragonal to Cubic Phase Transition of $Na_3SbS_4$ and $Na_3PS_4$ > print |
| 001 | 1043533 | ||
| 005 | 20250804115212.0 | ||
| 024 | 7 | _ | |a 10.1021/acsmaterialslett.5c00593 |2 doi |
| 024 | 7 | _ | |a 10.34734/FZJ-2025-02909 |2 datacite_doi |
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| 037 | _ | _ | |a FZJ-2025-02909 |
| 082 | _ | _ | |a 540 |
| 100 | 1 | _ | |a Faka, Vasiliki |0 P:(DE-HGF)0 |b 0 |
| 245 | _ | _ | |a Solid Ion Conductors under Pressure: In Situ Monitoring of the Tetragonal to Cubic Phase Transition of $Na_3SbS_4$ and $Na_3PS_4$ |
| 260 | _ | _ | |a Washington, DC |c 2025 |b ACS Publications |
| 336 | 7 | _ | |a article |2 DRIVER |
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| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 520 | _ | _ | |a The $Na_3PnS_4 (Pn = P, Sb)$ solid electrolytes are promising candidates for sodium solid-state batteries due to their potential high ionic conductivities. Structural modifications of these materials can induce a tetragonal-to-cubic phase transition, either by increasing temperature or by aliovalent substitutions. In this study, we introduce pressure as an alternative approach to observe the tetragonal-to-cubic phase transition in these materials. In situ synchrotron high-pressure powder X-ray diffraction shows a tetragonal-to-cubic phase transition at pressures of 2.9 GPa for $Na_3SbS_4$ and 14.6 GPa for $Na_3PS_4$. Rietveld refinements and symmetry analysis provide insights into the displacive phase transition mechanism related to the motion of $Na^+$ and the rotation of the $SbS_4^{3–}$ tetrahedra. Density functional theory calculations confirm that the cubic phase becomes thermodynamically favorable under high pressure compared to the tetragonal phase. These findings highlight the importance of high-pressure considerations in tailoring the properties of ionic conductors, an area that remains underexplored. |
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| 700 | 1 | _ | |a Lange, Martin A. |0 P:(DE-Juel1)199741 |b 1 |u fzj |
| 700 | 1 | _ | |a Daisenberger, Dominik |0 0000-0001-5311-4747 |b 2 |
| 700 | 1 | _ | |a Böger, Thorben |0 P:(DE-HGF)0 |b 3 |
| 700 | 1 | _ | |a Martinez de Irujo-Labalde, Xabier |0 0000-0002-8759-4221 |b 4 |
| 700 | 1 | _ | |a Fallon, M. Jewels |0 P:(DE-HGF)0 |b 5 |
| 700 | 1 | _ | |a Kieslich, Gregor |0 0000-0003-2038-186X |b 6 |
| 700 | 1 | _ | |a Zeier, Wolfgang G. |0 P:(DE-Juel1)184735 |b 7 |e Corresponding author |
| 773 | _ | _ | |a 10.1021/acsmaterialslett.5c00593 |g p. 2648 - 2654 |0 PERI:(DE-600)3004109-0 |p 2648 - 2654 |t ACS materials letters |v 7 |y 2025 |x 2639-4979 |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/1043533/files/faka-et-al-2025-solid-ion-conductors-under-pressure-in-situ-monitoring-of-the-tetragonal-to-cubic-phase-transition-of.pdf |
| 856 | 4 | _ | |y Published on 2025-06-18. Available in OpenAccess from 2026-06-18. |u https://juser.fz-juelich.de/record/1043533/files/revised_manuscript.pdf |
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