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High-pressure properties of diaspore, AlO(OH)

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Abstract

The structural compression mechanism and compressibility of diaspore, AlO(OH), were investigated by in situ single-crystal synchrotron X-ray diffraction at pressures up to 7 GPa using the diamond-anvil cell technique. Complementary density functional theory based model calculations at pressures up to 40 GPa revealed additional information on the pressure-dependence of the hydrogen-bond geometry and the vibrational properties of diaspore. A fit of a second-order Birch–Murnaghan equation of state to the p–V data resulted in the bulk modulus B 0 = 150(3) GPa and B 0 = 150.9(4) GPa for the experimental and theoretical data, respectively, while a fit of a third-order Birch–Murnaghan equation of state resulted in B 0 = 143.7(9) GPa with its pressure derivative B′ = 4.4(6) for the theoretical data. The compression is anisotropic, with the a-axis being most compressible. The compression of the crystal structure proceeds mainly by bond shortening, and particularly by compression of the hydrogen bond, which crosses the channels of the crystal structure in the (001) plane, in a direction nearly parallel to the a-axis, and hence is responsible for the pronounced compression of this axis. While the hydrogen bond strength increases with pressure, a symmetrisation is not reached in the investigated pressure range up to 40 GPa and does not seem likely to occur in diaspore even at higher pressures. The stretching frequencies of the O–H bond decrease approximately linearly with increasing pressure, and therefore also with increasing O–H bond length and decreasing hydrogen bond length.

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Acknowledgments

AF and BW gratefully acknowledge financial support from the Deutsche Forschungsgemeinschaft (Grants WI 1232/21-3 and WI 1232/25-1), Germany. This research is also funded by the European Science Foundation (ESF), in the framework of the EuroMinScI project, which is funded from the EC sixth Framework Programme under Contract No. ERAS-CT-2003-980409. We would like to thank the Centre for Scientific Computing in Frankfurt for use of their computer facilities, and HASYLAB for synchrotron beam time. DJW acknowledges funding from the MaterialsGrid project (http://www.materialsgrid.org). The authors thank Jürgen Schreuer (J. W. Goethe University, Frankfurt) for the single-crystal fragment of diaspore.

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  1. Institut für Geowissenschaften, Abt. Kristallographie, Johann Wolfgang Goethe-Universität Frankfurt, Senckenberganlage 30, 60054, Frankfurt am Main, Germany

    A. Friedrich, D. J. Wilson, E. Haussühl & B. Winkler

  2. Insitut für Anorganische Chemie, Georg August Universität, Tammannstraße 4, 37077, Göttingen, Germany

    W. Morgenroth

  3. Department of Chemistry, Aarhus University, Langelandsgade 140, 8000, Aarhus C, Denmark

    W. Morgenroth

  4. c/o DESY/HASYLAB, Notkestrasse 85, 22603, Hamburg, Germany

    W. Morgenroth

  5. Rutherford Appleton Laboratory, Chilton, Didcot, Oxfordshire, OX11 0QX, UK

    K. Refson

  6. Accelrys Inc., 334 Cambridge Science Park, Cambridge, CB4 0WN, UK

    V. Milman

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Friedrich, A., Wilson, D.J., Haussühl, E. et al. High-pressure properties of diaspore, AlO(OH). Phys Chem Minerals 34, 145–157 (2007). https://doi.org/10.1007/s00269-006-0135-5

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