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Recently the structural transition in Na2Ti3Cl8 at 200 K with the formationof triangular Ti3 clusters was studied by ab-initio calculations in PRL 124,167203 (2020). It was concluded on the basis of the DFT+U results that theusual band effects are not sufficient to explain this transition. The authorsthen invoked magnetic mechanisms, including complicated factors such asbiquadratic and ring exchanges. We point out that this overcomplicateddescription is unnecessary, and that the formation of trimers, or breathingkagome lattice in Na2Ti3Cl8, and in many other systems, has very simple, almosttrivial explanation basing on the orbital-driven Peierls transition.

Orbital Peierls mechanism of the formation of molecular clusters in Na2Ti3Cl8 and in similar systems