caa a22 4500 463217292 CHVBK 20180405153201.0 cr unu---uuuuu 170326e20070401xx s 000 0 eng 10.1007/s00269-006-0135-5 doi (NATIONALLICENCE)springer-10.1007/s00269-006-0135-5 High-pressure properties of diaspore, AlO(OH) [Elektronische Daten] [A. Friedrich, D. Wilson, E. Haussühl, B. Winkler, W. Morgenroth, K. Refson, V. Milman] 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 7GPa using the diamond-anvil cell technique. Complementary density functional theory based model calculations at pressures up to 40GPa 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 40GPa 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. Springer-Verlag, 2006 Diaspore nationallicence High pressure nationallicence Crystal structure nationallicence Synchrotron radiation nationallicence Density functional theory calculations nationallicence Friedrich A. Institut für Geowissenschaften, Abt. Kristallographie, Johann Wolfgang Goethe-Universität Frankfurt, Senckenberganlage 30, 60054, Frankfurt am Main, Germany aut Wilson D. Institut für Geowissenschaften, Abt. Kristallographie, Johann Wolfgang Goethe-Universität Frankfurt, Senckenberganlage 30, 60054, Frankfurt am Main, Germany aut Haussühl E. Institut für Geowissenschaften, Abt. Kristallographie, Johann Wolfgang Goethe-Universität Frankfurt, Senckenberganlage 30, 60054, Frankfurt am Main, Germany aut Winkler B. Institut für Geowissenschaften, Abt. Kristallographie, Johann Wolfgang Goethe-Universität Frankfurt, Senckenberganlage 30, 60054, Frankfurt am Main, Germany aut Morgenroth W. Insitut für Anorganische Chemie, Georg August Universität, Tammannstraße 4, 37077, Göttingen, Germany aut Refson K. Rutherford Appleton Laboratory, Chilton, Didcot, OX11 0QX, Oxfordshire, UK aut Milman V. Accelrys Inc., 334 Cambridge Science Park, CB4 0WN, Cambridge, UK aut Physics and Chemistry of Minerals Springer-Verlag 34/3(2007-04-01), 145-157 0342-1791 34:3<145 2007 34 269 https://doi.org/10.1007/s00269-006-0135-5 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s00269-006-0135-5 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Friedrich A. Institut für Geowissenschaften, Abt. Kristallographie, Johann Wolfgang Goethe-Universität Frankfurt, Senckenberganlage 30, 60054, Frankfurt am Main, Germany aut NATIONALLICENCE 700 1- Wilson D. Institut für Geowissenschaften, Abt. Kristallographie, Johann Wolfgang Goethe-Universität Frankfurt, Senckenberganlage 30, 60054, Frankfurt am Main, Germany aut NATIONALLICENCE 700 1- Haussühl E. Institut für Geowissenschaften, Abt. Kristallographie, Johann Wolfgang Goethe-Universität Frankfurt, Senckenberganlage 30, 60054, Frankfurt am Main, Germany aut NATIONALLICENCE 700 1- Winkler B. Institut für Geowissenschaften, Abt. Kristallographie, Johann Wolfgang Goethe-Universität Frankfurt, Senckenberganlage 30, 60054, Frankfurt am Main, Germany aut NATIONALLICENCE 700 1- Morgenroth W. Insitut für Anorganische Chemie, Georg August Universität, Tammannstraße 4, 37077, Göttingen, Germany aut NATIONALLICENCE 700 1- Refson K. Rutherford Appleton Laboratory, Chilton, Didcot, OX11 0QX, Oxfordshire, UK aut NATIONALLICENCE 700 1- Milman V. Accelrys Inc., 334 Cambridge Science Park, CB4 0WN, Cambridge, UK aut NATIONALLICENCE 773 0- Physics and Chemistry of Minerals Springer-Verlag 34/3(2007-04-01), 145-157 0342-1791 34:3<145 2007 34 269 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer