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Dostęp zamkniętyThe Jahn-Teller Distortion at High Pressure: The Case of Copper Difluoride
| cris.lastimport.scopus | 2024-02-12T19:52:16Z |
| dc.abstract.en | The opposing effects of high pressure (in the GPa range) and the Jahn-Teller distortion led to many intriguing phenomena which are still not well understood. Here we report a combined experimental-theoretical study on the high-pressure behavior of an archetypical Jahn-Teller system, copper difluoride (CuF2). At ambient conditions this compound adopts a distorted rutile structure of P21/c symmetry. Raman scattering measurements performed up to 29 GPa indicate that CuF2 undergoes a phase transition at 9 GPa. We assign the novel high-pressure phase to a distorted fluorite structure of Pbca symmetry, iso-structural with the ambient-pressure structure of AgF2. Density functional theory calculations indicate that the Pbca structure should transform to a non-centrosymmetric Pca21 polymorph above 30 GPa, which, in turn, should be replaced by a cotunnite phase (Pnma symmetry) at 72 GPa. The elongated octahedral coordination of the Cu2+ cation persists up to the Pca21–Pnma transition upon which it is replaced by a capped trigonal prism geometry, still bearing signs of a Jahn-Teller distortion. The high-pressure phase transitions of CuF2 resembles those found for difluorides of transition metals of similar radius (MgF2, ZnF2, CoF2), although with a much wider stability range of the fluorite-type structures, and lower dimensionality of the high-pressure polymorphs. Our calculations indicate no region of stability of a nanotubular polymorph observed for the related AgF2 system. |
| dc.affiliation | Uniwersytet Warszawski |
| dc.contributor.author | Kurzydłowski, Dominik |
| dc.date.accessioned | 2024-01-26T10:26:47Z |
| dc.date.available | 2024-01-26T10:26:47Z |
| dc.date.issued | 2018 |
| dc.description.finance | Nie dotyczy |
| dc.identifier.doi | 10.3390/CRYST8030140 |
| dc.identifier.issn | 2073-4352 |
| dc.identifier.uri | https://repozytorium.uw.edu.pl//handle/item/122597 |
| dc.language | eng |
| dc.relation.ispartof | Crystals |
| dc.rights | ClosedAccess |
| dc.sciencecloud | nosend |
| dc.title | The Jahn-Teller Distortion at High Pressure: The Case of Copper Difluoride |
| dc.type | JournalArticle |
| dspace.entity.type | Publication |