Theory-Guided Discovery of Pressure-Induced Transitions in Fast-Ion Conductor BaSnF4
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| Autores principales: | , , , , , , , , |
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| Formato: | Preprint |
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2026
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| _version_ | 1866908949609971712 |
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| author | Turnbull, Robin YingLong, Zhang Cazorla, Claudio Liang, Akun Saqib, Rahman Pena-Alvarez, Miriam Popescu, Catalin Pampillo, Laura Errandonea, Daniel |
| author_facet | Turnbull, Robin YingLong, Zhang Cazorla, Claudio Liang, Akun Saqib, Rahman Pena-Alvarez, Miriam Popescu, Catalin Pampillo, Laura Errandonea, Daniel |
| contents | Fast-ion conductors such as BaSnF4 are of significant interest for next-generation solid-state battery technologies due to their high ionic conductivity and chemical stability. However, the behaviour of these materials under extreme conditions remains poorly understood, despite the relevance of pressure-induced modifications for tuning functional properties. In this study, we combine density functional theory (DFT) calculations with high-pressure experiments to investigate the structural evolution of BaSnF4 up to 40 GPa. DFT predicts two pressure-induced phase transitions: from the ambient-pressure tetragonal P4/nmm phase to a monoclinic P21/m-I structure at 10 GPa, and subsequently to a denser monoclinic P21/m-II phase at 32 GPa. The first transition is experimentally confirmed via angle-dispersive X-ray diffraction, Raman spectroscopy, and electrical resistivity measurements, all performed at ambient temperature. The second transition is supported by distinct changes in high-pressure Raman modes and resistivity behaviour, consistent with a further structural reorganization. These findings not only clarify the high-pressure phase diagram of BaSnF4, but also shed light on the potential for pressure-tuned ionic transport in fluorostannate-based solid electrolytes. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2604_08376 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Theory-Guided Discovery of Pressure-Induced Transitions in Fast-Ion Conductor BaSnF4 Turnbull, Robin YingLong, Zhang Cazorla, Claudio Liang, Akun Saqib, Rahman Pena-Alvarez, Miriam Popescu, Catalin Pampillo, Laura Errandonea, Daniel Materials Science Chemical Physics Fast-ion conductors such as BaSnF4 are of significant interest for next-generation solid-state battery technologies due to their high ionic conductivity and chemical stability. However, the behaviour of these materials under extreme conditions remains poorly understood, despite the relevance of pressure-induced modifications for tuning functional properties. In this study, we combine density functional theory (DFT) calculations with high-pressure experiments to investigate the structural evolution of BaSnF4 up to 40 GPa. DFT predicts two pressure-induced phase transitions: from the ambient-pressure tetragonal P4/nmm phase to a monoclinic P21/m-I structure at 10 GPa, and subsequently to a denser monoclinic P21/m-II phase at 32 GPa. The first transition is experimentally confirmed via angle-dispersive X-ray diffraction, Raman spectroscopy, and electrical resistivity measurements, all performed at ambient temperature. The second transition is supported by distinct changes in high-pressure Raman modes and resistivity behaviour, consistent with a further structural reorganization. These findings not only clarify the high-pressure phase diagram of BaSnF4, but also shed light on the potential for pressure-tuned ionic transport in fluorostannate-based solid electrolytes. |
| title | Theory-Guided Discovery of Pressure-Induced Transitions in Fast-Ion Conductor BaSnF4 |
| topic | Materials Science Chemical Physics |
| url | https://arxiv.org/abs/2604.08376 |