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

Research output: Contribution to journalArticlepeer-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 languageEnglish
Pages (from-to)1-12
Number of pages12
JournalZeitschrift fur Kristallographie
Volume222
Issue number1
DOIs
Publication statusPublished - 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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