Pressure-Induced Decomposition of beta-SnWO4
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arXiv
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| Autori principali: | , , , , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866909639410450432 |
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| author | Ferrari, Sergio Diaz-Anichtchenko, Daniel Botella, Pablo Ibáñez, Jordi Oliva, Robert Kuzmin, Alexei Muñoz, Alfonso Alabarse, Frederico Errandonea, Daniel |
| author_facet | Ferrari, Sergio Diaz-Anichtchenko, Daniel Botella, Pablo Ibáñez, Jordi Oliva, Robert Kuzmin, Alexei Muñoz, Alfonso Alabarse, Frederico Errandonea, Daniel |
| contents | This study reports the decomposition of beta-SnWO4 into Sn, SnO2, and WO3 induced by static compression. We performed high-pressure synchrotron powder angle-dispersive X-ray diffraction measurements and found that decomposition occurs at a pressure of 13.97(5) GPa and is irreversible. This result contradicts a previous study that, based on density-functional theory calculations and crystal-chemistry arguments, predicted a pressure-driven transition from beta-SnWO4 to alpha-SnWO4. Our analysis indicates that the observed decomposition is unrelated to mechanical or dynamic instabilities. Instead, it likely stems from frustration of the beta-alpha transition, as this transformation requires a change in Sn coordination from octahedral to tetrahedral. The assessment of how pressure influences the volume of the unit cell provided an accurate determination of the room-temperature pressure-volume equation of state for beta-SnWO4. Furthermore, the elastic constants and moduli, as well as the pressure dependence of Raman and infrared modes of beta-SnWO4, were derived from density-functional theory calculations. Several phonon modes exhibited softening, and three cases of phonon anti-crossing were observed. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2506_04936 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Pressure-Induced Decomposition of beta-SnWO4 Ferrari, Sergio Diaz-Anichtchenko, Daniel Botella, Pablo Ibáñez, Jordi Oliva, Robert Kuzmin, Alexei Muñoz, Alfonso Alabarse, Frederico Errandonea, Daniel Materials Science This study reports the decomposition of beta-SnWO4 into Sn, SnO2, and WO3 induced by static compression. We performed high-pressure synchrotron powder angle-dispersive X-ray diffraction measurements and found that decomposition occurs at a pressure of 13.97(5) GPa and is irreversible. This result contradicts a previous study that, based on density-functional theory calculations and crystal-chemistry arguments, predicted a pressure-driven transition from beta-SnWO4 to alpha-SnWO4. Our analysis indicates that the observed decomposition is unrelated to mechanical or dynamic instabilities. Instead, it likely stems from frustration of the beta-alpha transition, as this transformation requires a change in Sn coordination from octahedral to tetrahedral. The assessment of how pressure influences the volume of the unit cell provided an accurate determination of the room-temperature pressure-volume equation of state for beta-SnWO4. Furthermore, the elastic constants and moduli, as well as the pressure dependence of Raman and infrared modes of beta-SnWO4, were derived from density-functional theory calculations. Several phonon modes exhibited softening, and three cases of phonon anti-crossing were observed. |
| title | Pressure-Induced Decomposition of beta-SnWO4 |
| topic | Materials Science |
| url | https://arxiv.org/abs/2506.04936 |