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The lattice dynamics of members of the M2Mo6Se6 family of materials withguest ions M = K, Rb, Cs, In, and Tl has been studied using inelastic x-rayscattering and Raman spectroscopy at room temperature, as well as by ab-initiocalculations. We find a good match between calculations and experiment, bothfor structure factors (Eigenvectors) and for the calculated phonon frequencies.The observed lattice dynamics for Tl2Mo6Se6 show no signs of anharmonicity orabsence of avoided dispersion crossings, thus ruling out previouslyhypothesised rattling phonon modes. The reduced mode energies for In2Mo6Se6 areidentified as only partially responsible for the lower superconductingtransition temperature Tc in this material when compared to Tl2Mo6Se6.

Lattice dynamics of the cluster chain compounds M2Mo6Se6