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; Hiroyuki Kagi

doi:10.1524/zkri.2007.222.1.1

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, Hiroyuki Kagi

SCI - Earth Science

Research output: Contribution to journal › Article › peer-review

8 Citations (Scopus)

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
Pages (from-to)	1-12
Number of pages	12
Journal	Zeitschrift fur Kristallographie
Volume	222
Issue number	1
DOIs	https://doi.org/10.1524/zkri.2007.222.1.1
Publication status	Published - 2007 Mar 30

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

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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. / Komatsu, Kazuki; Kuribayashi, Takahiro; Kudoh, Yasuhiro; Kagi, Hiroyuki.

In: Zeitschrift fur Kristallographie, Vol. 222, No. 1, 30.03.2007, p. 1-12.

Research output: Contribution to journal › Article › peer-review

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title = "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",

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) {\AA}, b = 5.013(2) {\AA}, c = 9.194(5) {\AA} 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.",

keywords = "Gibbsite, High pressure, Molecular dynamics simulation, Phase transition, Single crystal structure analysis, X-ray diffraction",

author = "Kazuki Komatsu and Takahiro Kuribayashi and Yasuhiro Kudoh and Hiroyuki Kagi",

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AU - Kudoh, Yasuhiro

AU - Kagi, Hiroyuki

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