Pressure-Induced Hydrogen Bond Symmetrization in Iron Oxyhydroxide

Under high pressures the hydrogen bonds were predicted to transform from a highly asymmetric soft O-H···O to a symmetric rigid configuration in which the proton lies midway between the two oxygen atoms. Despite four decades of research on hydroxyl containing compounds, pressure induced hydrogen bond symmetrization remains elusive. Following single crystal x-ray diffraction, Mössbauer and Raman spectroscopy measurements supported by ab initio calculations, we report the H-bonds symmetrization in iron oxyhydroxide, FeOOH, resulting from the Fe(3+) high-to-low spin crossover at above 45 GPa.