Identification of the high-pressure phases of alpha-SnWO4 combining x-ray diffraction and crystal structure prediction
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arXiv
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2025
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| _version_ | 1866915327976144896 |
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| author | Diaz-Anichtchenko, Daniel Ibáñez, Jordi Botella, Pablo Oliva, Robert Kuzmin, Alexei Wang, Li Li, Yuwei Muñoz, Alfonso Alabarse, Frederico Errandonea, Daniel |
| author_facet | Diaz-Anichtchenko, Daniel Ibáñez, Jordi Botella, Pablo Oliva, Robert Kuzmin, Alexei Wang, Li Li, Yuwei Muñoz, Alfonso Alabarse, Frederico Errandonea, Daniel |
| contents | We have characterized the high-pressure behavior of alpha-SnWO4. The compound has been studied up to 30 GPa using a diamond-anvil cell and synchrotron powder X-ray diffraction. We report evidence of two structural phase transitions in the pressure range covered in our study, and we propose a crystal structure for the two high-pressure phases. The first one, observed around 12.9 GPa, has been obtained combining indexation using DICVOL and density-functional theory calculations. The second high-pressure phase, observed around 17.5 GPa, has been determined by using the CALYPSO code, the prediction of which was supported by a Le Bail fit to the experimental X-ray diffraction patterns. The proposed structural sequence involves two successive collapses of the unit-cell volume and an increase in the coordination number of Sn and W atoms. The room-temperature equations of state, the principal axes of compression and their compressibility, the elastic constants, and the elastic moduli are reported for α-SnWO4 and for the two high-pressure phases. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2506_04930 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Identification of the high-pressure phases of alpha-SnWO4 combining x-ray diffraction and crystal structure prediction Diaz-Anichtchenko, Daniel Ibáñez, Jordi Botella, Pablo Oliva, Robert Kuzmin, Alexei Wang, Li Li, Yuwei Muñoz, Alfonso Alabarse, Frederico Errandonea, Daniel Materials Science Other Condensed Matter We have characterized the high-pressure behavior of alpha-SnWO4. The compound has been studied up to 30 GPa using a diamond-anvil cell and synchrotron powder X-ray diffraction. We report evidence of two structural phase transitions in the pressure range covered in our study, and we propose a crystal structure for the two high-pressure phases. The first one, observed around 12.9 GPa, has been obtained combining indexation using DICVOL and density-functional theory calculations. The second high-pressure phase, observed around 17.5 GPa, has been determined by using the CALYPSO code, the prediction of which was supported by a Le Bail fit to the experimental X-ray diffraction patterns. The proposed structural sequence involves two successive collapses of the unit-cell volume and an increase in the coordination number of Sn and W atoms. The room-temperature equations of state, the principal axes of compression and their compressibility, the elastic constants, and the elastic moduli are reported for α-SnWO4 and for the two high-pressure phases. |
| title | Identification of the high-pressure phases of alpha-SnWO4 combining x-ray diffraction and crystal structure prediction |
| topic | Materials Science Other Condensed Matter |
| url | https://arxiv.org/abs/2506.04930 |