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With the use of lattice dynamics calculation within hybrid HSE06 framework wewere able to understand vibrational spectra of MAgF3 M = K, Rb, Cs compounds.Comparative theoretical study uncovered lack of monotonicity in calculatedoptical phonons associated with Ag F stretching modes which can be explainedthrough an interplay of Lewis acidity of MI cation and its size. We confirm thetetragonal unit cells of MAgF3 M=Rb, Cs at room temperature. We alsotheoretically predict an orthorhombic RbAgF3 polymorph as a ground state at lowtemperature. However, we were not able to detect it by the means of lowtemperature PXRD at 80 K nor low temperature Raman at 154 K due to a number ofconstraints. We also describe a novel Ruddlesden Popper phase of Rb3Ag2F7 whichcan be regarded as quasi 0D system, where superexchange coupling constantbetween the nearest AgII centres reaches an impressive value of minus 240.2meV.

Crystal structure, lattice dynamics and superexchange in MAgF3 1D antiferromagnets (M = K, Rb, Cs) and Rb3Ag2F7 Ruddlesden-Popper phase