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NaGaPO<sub>4</sub>F – a KTiOPO<sub>4</sub>-structured solid sodium-ion conductorстатья
Статья опубликована в высокорейтинговом журнале
Статья опубликована в журнале из списка Web of Science и/или Scopus- Авторы: Marshenya Sergey N., Dembitskiy Artem D., Fedorov Dmitry S., Scherbakov Alexey G., Trussov Ivan A., Emelianova Olga, Aksyonov Dmitry A., Buzlukov Anton L., Zhuravlev Nikolai A., Denisova Tatiana A., Medvedeva Nadezhda I., Abakumov Artem M., Antipov Evgeny V., Fedotov Stanislav S.
- Журнал: Dalton Transactions
- Год издания: 2023
- Издательство: Royal Society of Chemistry
- Местоположение издательства: United Kingdom
- DOI: 10.1039/d3dt03107a
- Аннотация: Advanced ionic conductors are crucial for a large variety of contemporary technologies spanning solidstate ion batteries, fuel cells, gas sensors, water desalination, etc. In this work, we report on a newmember of KTiOPO4-structured materials, NaGaPO4F, with sodium-ion conductivity. NaGaPO4F hasbeen obtained for the first time via a facile two-step synthesis consisting of a hydrothermal preparation ofan ammonia-based precursor, NH4GaPO4F, followed by an ion exchange reaction with NaNO3. Its crystalstructure was precisely refined using a combination of synchrotron X-ray powder diffraction and electrondiffraction tomography. The material is thermally stable upon 450 °C showing no significant structuraltransformations or degradation but only a ∼1% cell volume expansion. Na-ion mobility in NaGaPO4F wasinvestigated by a joint experimental and computational approach comprising solid-state nuclear magneticresonance (NMR) and density functional theory (DFT). DFT and bond-valence site energy (BVSE) calculationsreveal 3D diffusion of sodium in the [GaPO4F] framework with migration barriers amounting to0.22 and 0.44 eV, respectively, while NMR yields 0.3–0.5 eV that, being coupled with a calculatedbandgap of ∼4.25 eV, makes NaGaPO4F a promising fast Na-ion conductor.
- Добавил в систему: Федотов Станислав Сергеевич