Compounds of Sn, such as SnSe and SnS, exhibit novel phonon characteristics and low thermal conductivity, making them emerging star materials in the thermoelectric family. In this work, through the Boltzmann transport equation scheme and the Wigner thermal transport model, quasi-one-dimensional mixed-valent $\mathrm{S}{\mathrm{n}}_2{\mathrm{S}}_3$ were found to exhibit a low thermal conductivity along the $c$ axis with a weak temperature dependence. The low thermal conductivity is attributed to the anharmonic rattling vibrations of weakly bonded Sn(II) atoms, which are influenced by the Coulomb interaction of lone pairs at adjacent Sn(II) atoms. The rattling of Sn(II) induces low-frequency flat optical phonons and avoids crossing behavior. The atomic displacements and mean square displacement analysis reveal that Sn(II) atoms exhibit significantly greater and anisotropic displacements compared to Sn(IV) and S, confirming that Sn(II) behaves as a rattler. The results obtained from this work suggest an opportunity to discover low thermal conductivity in mixed-valent compounds.

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• Anharmonic lattice dynamics
• Phonons
• Thermal conductivity
• Boltzmann theory
• Density functional calculations