Pressure-induced anomalies and structural instability in compressed β-Sb2O3.

摘要: Here, we report a high-pressure study of orthorhombic structured β-Sb2O3 (valentinite) by the combination synchrotron in situ X-ray diffraction and first-principles theoretical calculations at pressures up to 40.5 GPa. Our results reveal that metastable undergoes an isostructural phase transition high pressure, yielding distorted β 7–15 GPa through symmetry breaking structural distortion as inferred from our XRD analyses DFT where pressure-induced elasticity softening is observed At higher than 15 GPa, new monoclinic discovered current data. Upon further compression ∼33 Sb2O3 starts lose its long-range order forms amorphous component coexisting with one. To explore instability understand origin transitions upon compression, have performed track evolution phonon velocities, density states dispersion curves under pressure. may play important role determining local structures well their relationship among sesquioxides.