Structure refinement of synthetic deuterated kaolinite by rietveld analysis using time-of-flight neutron powder diffraction data

Etsuo Akiba, Hiroshi Hayakawa, Shigenobu Hayashi, Ritsuro Miyawaki, Shinji Tomura, Yasuo Shibasaki, Fujio Izumi, Hajime Asano, Takashi Kamiyama

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29 Citations (Scopus)

Abstract

The crystal structure of synthetic deuterated kaolinite was refined by Rietveld analysis using time-of-flight (TOF) neutron powder diffraction data. For non-hydrogen atoms, C1 symmetry was assumed. Starting models were tested in which only the direction of O-D vectors was varied. The constraints were introduced to all Al-O, Si-O and O-D bonds. The refinement adopting the former gives P1(C1), a = 5.169(1) Å, b = 8.960(2) Å, c = 7.410(2) Å, α = 91.26(2)°, β = 104.99(2)°, γ = 89.93(1)°, Rwp = 3.17%, R1 = 5.78% and S = 1.34 with constraints of l(Al-O) = 1.93 ±0.05 Å, l(Si-O) = 1.62 ± 0.03 Å and l(D-O) = 0.95 ± 0.15 Å. The inner O-D vector points toward the tetrahedral sheet. All inner-surface O-D groups form H bonding with basal O atoms in the next kaolinite layers. The results agreed with those obtained from natural kaolinite.

Original languageEnglish
Pages (from-to)781-788
Number of pages8
JournalClays and Clay Minerals
Volume45
Issue number6
DOIs
Publication statusPublished - 1997

All Science Journal Classification (ASJC) codes

  • Water Science and Technology
  • Soil Science
  • Geochemistry and Petrology
  • Earth and Planetary Sciences (miscellaneous)

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