Abstract
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 a = 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.
Original language | English |
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Pages (from-to) | 1-12 |
Number of pages | 12 |
Journal | Zeitschrift fur Kristallographie |
Volume | 222 |
Issue number | 1 |
DOIs | |
Publication status | Published - 2007 |
Keywords
- Gibbsite
- High pressure
- Molecular dynamics simulation
- Phase transition
- Single crystal structure analysis
- X-ray diffraction
ASJC Scopus subject areas
- Materials Science(all)
- Condensed Matter Physics
- Inorganic Chemistry