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Licensed Unlicensed Requires Authentication Published by De Gruyter (O) September 25, 2009

Crystal structures of high-pressure phases in the alumina-water system: I. Single crystal X-ray diffraction and molecular dynamics simulation of η-Al(OH)3

  • Kazuki Komatsu , Takahiro Kuribayashi , Yasuhiro Kudoh and Hiroyuki Kagi

The high-pressure phase of gibbsite has been studied by in situ single crystal X-ray diffraction method and molecular dynamics (MD) simulation at 3.0 GPa. The crystal structure of the high-pressure phase, η-Al(OH)3, was successfully determined by direct methods based on the intensities of X-ray diffraction. The space group and lattice constants for η-Al(OH)3 are P21/b11 (#14), a = 8.612(3) Å, b = 5.013(2) Å, c = 9.194(5) Å and α = 90.34(6)°, respectively. The crystal structure of η-Al(OH)3 consists of an Al octahedral layer, and the layers are connected via H-bonds. The mechanism of the phase transition from gibbsite to η-Al(OH)3 is also discussed in the context of previously reported powder X-ray diffraction data.

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Received: 2006-April-2
Accepted: 2006-September-15
Published Online: 2009-09-25
Published in Print: 2007-01

© Oldenbourg Wissenschaftsverlag

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