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Dostęp zamkniętyCrystal structure, lattice dynamics and superexchange in MAgF<sub>3</sub> 1D antiferromagnets (M = K, Rb, Cs) and a Rb<sub>3</sub>Ag<sub>2</sub>F<sub>7</sub> Ruddlesden–Popper phase
| dc.abstract.en | With the use of lattice dynamics calculation within the hybrid HSE06 framework we were able to understand the vibrational spectra of MAgF3 (M = K, Rb, Cs) compounds. A comparative theoretical study uncovered a lack of monotonicity in calculated optical phonons associated with Ag-F stretching modes, which can be explained through an interplay of the Lewis acidity of the M(I) cation and its size. We confirm the tetragonal unit cells of MAgF3 (M = Rb, Cs) at room temperature. We also theoretically predict an orthorhombic RbAgF3 polymorph as a ground state at low temperature. However, we were not able to detect it by means of low-temperature powder X-ray diffractometry (at 80 K) nor low-temperature Raman spectroscopy (at 154 K) due to a number of constraints. We also describe a novel Ruddlesden–Popper phase of Rb3Ag2F7 that can be regarded as a quasi-0D system, where the superexchange coupling constant between the nearest Ag(II) centres reaches an impressive value of −240.2 meV. |
| dc.affiliation | Uniwersytet Warszawski |
| dc.contributor.author | Tavčar, Gašper |
| dc.contributor.author | Koteras, Kacper |
| dc.contributor.author | Mazej, Zoran |
| dc.contributor.author | Gawraczyński, Jakub |
| dc.contributor.author | Grochala, Wojciech |
| dc.date.accessioned | 2024-01-24T20:55:52Z |
| dc.date.available | 2024-01-24T20:55:52Z |
| dc.date.issued | 2022 |
| dc.description.finance | Publikacja bezkosztowa |
| dc.description.number | 5 |
| dc.description.volume | 24 |
| dc.identifier.doi | 10.1039/D1CE01545A |
| dc.identifier.issn | 1466-8033 |
| dc.identifier.uri | https://repozytorium.uw.edu.pl//handle/item/103998 |
| dc.identifier.weblink | http://pubs.rsc.org/en/content/articlepdf/2022/CE/D1CE01545A |
| dc.language | eng |
| dc.pbn.affiliation | chemical sciences |
| dc.relation.ispartof | CrystEngComm |
| dc.relation.pages | 1068-1077 |
| dc.rights | ClosedAccess |
| dc.sciencecloud | nosend |
| dc.title | Crystal structure, lattice dynamics and superexchange in MAgF<sub>3</sub> 1D antiferromagnets (M = K, Rb, Cs) and a Rb<sub>3</sub>Ag<sub>2</sub>F<sub>7</sub> Ruddlesden–Popper phase |
| dc.type | JournalArticle |
| dspace.entity.type | Publication |