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
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Kazuki Komatsu
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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Articles in the same Issue
- 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
- Crystal structures of high-pressure phases in the alumina-water system: II. Powder X-ray diffraction study of a new dense aluminum deuteroxide, δ-Al(OD)3
- Effect of hydrostatic pressure up to 6 GPa on the crystal structures of ammonium and sodium hexafluorosilicates, (NH4)2SiF6 and Na2SiF6; a phase transition in (NH4)2SiF6 at 0.2–0.3 GPa
- Pigment Orange 5: crystal structure determination from a non-indexed X-ray powder diagram
- Unsolvated ruthenium(II) benzene dichloride: a structural comparison with the chloroform solvate
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Articles in the same Issue
- 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
- Crystal structures of high-pressure phases in the alumina-water system: II. Powder X-ray diffraction study of a new dense aluminum deuteroxide, δ-Al(OD)3
- Effect of hydrostatic pressure up to 6 GPa on the crystal structures of ammonium and sodium hexafluorosilicates, (NH4)2SiF6 and Na2SiF6; a phase transition in (NH4)2SiF6 at 0.2–0.3 GPa
- Pigment Orange 5: crystal structure determination from a non-indexed X-ray powder diagram
- Unsolvated ruthenium(II) benzene dichloride: a structural comparison with the chloroform solvate
- Preparation, spectra and thermal properties of two novel cyano-bridged complexes: crystal structure of one-dimensional copper(II)/palladium(II)
