Signature of Topological semimetal in harmonic-honeycomb ReO₃

Transition-metal honeycomb compounds are capturing scientific attention due to their distinctive electronic configurations, underscored by the triangular-lattice spin-orbit coupling and competition between multiple interactions, paving the way for potential manifestations of phenomena such as Dirac semimetal, superconductivity, and quantum spin liquid states. These compounds can undergo discernible pressure-induced alterations in their crystallographic and electronic paradigms, as exemplified by our high-pressure (HP) synthesis and exploration of the honeycomb polymorph of ReO3 (P6(3)22). This HP-P6(3)22 polymorph bears a phase transition from P6(3)22 to P6(3)/mmc upon cooling around T-p = 250 K, as evidenced by the evolution of temperature-dependent magnetization (M-T curves), cell dimension and conductivity initiated by an inherent bifurcation of the oxygen position in the ab plane. Insightful analysis of its band structure positions suggests this HP-P6(3)22 polymorph being a plausible candidate for Dirac semimetal properties. This phase transition evokes anomalies in the temperature-dependent variation of paramagnetism (non-linearity) and a crossover from semiconductor to temperature-independent metal, showing a temperature independent conductivity behavior below similar to 200 K. Under increasing external pressure, both the T-p and resistance of this HP-polymorph are slightly magnetic-field dependent and undergo a "V"-style evolution (decreasing and then increasing) before becoming pressure independent up to 20.2 GPa. Theoretical calculations pinpoint this anionic disorder as a probable catalyst for the decrement in the conductive efficiency and muted temperature-dependent conductivity response.