TY - JOUR
T1 - Pressure-induced hydrogen bond symmetrization in iron oxyhydroxide
AU - Xu, Weiming
AU - Greenberg, Eran
AU - Rozenberg, Gregory Kh
AU - Pasternak, Moshe P.
AU - Bykova, Elena
AU - Boffa-Ballaran, Tiziana
AU - Dubrovinsky, Leonid
AU - Prakapenka, Vitali
AU - Hanfland, Michael
AU - Vekilova, Olga Yu
AU - Simak, Sergei I.
AU - Abrikosov, Igor A.
PY - 2013/10/24
Y1 - 2013/10/24
N2 - Under high pressures the hydrogen bonds were predicted to transform from a highly asymmetric soft O-H̄O 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 Fe3+ high-to-low spin crossover at above 45 GPa.
AB - Under high pressures the hydrogen bonds were predicted to transform from a highly asymmetric soft O-H̄O 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 Fe3+ high-to-low spin crossover at above 45 GPa.
UR - http://www.scopus.com/inward/record.url?scp=84886799049&partnerID=8YFLogxK
U2 - 10.1103/PhysRevLett.111.175501
DO - 10.1103/PhysRevLett.111.175501
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AN - SCOPUS:84886799049
SN - 0031-9007
VL - 111
JO - Physical Review Letters
JF - Physical Review Letters
IS - 17
M1 - 175501
ER -