Anomalous Structural Response of Quasi-One-Dimensional Antiferromagnetic Metal KMn6Bi5 under high pressure

Abstract

We report high-pressure single-crystal X-ray diffraction measurements on the quasi-one-dimensional (Q1D) antiferromagnetic metal KMn6Bi5 up to 12.5 GPa, revealing the detailed pressure evolution of its atomic coordination environment. We find that the lattice exhibits pronounced anisotropic compressibility-the relative changes in the a and b lattice parameters reach a/a0=0.91 and b/b0 = 0.94 at 12.5 GPa-and a distinct structural anomaly emerges near 11 GPa without any symmetry-breaking. Detailed structural analysis further uncovers an anomalous hardening of the Mn nanotubes between 5 and 11 GPa, followed by a configuration optimization of the Mn/Bi nanotubes around 11 GPa. These features correlate closely with the reported pressure-temperature phase diagram of KMn6Bi5 and compare favorably with the chemical pressure effects induced by substituting K with Na, Rb, or Cs. Our findings provide key microscopic insights into how coordination environment modulation governs the stability of electronic orders in low-dimensional systems.