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Revisiting the crystal structure of dickite: X-ray diffraction, solid-state NMR, and DFT calculations study

Revisiting the crystal structure of dickite: X-ray diffraction, solid-state NMR, and DFT... AbstractDickite is a member of the family of 1:1 dioctahedral phyllosilicates known as the kaolin minerals, with composition Al2Si2O5(OH)4. The elucidation of the hydrogen-atom positions in dickite, addressed here, and indeed in other hydrated minerals poses particular challenges.The crystal structure of dickite was determined from single-crystal X-ray diffraction at 100(2) K in the non-centrosymmetric Cc monoclinic space group and found to agree closely with previously reported structures (Bish and Johnston 1993; Dera et al. 2003). 27Al and 29Si solid-state NMR spectra of unprecedented resolution bear evidence for two distinct Al and Si sites, being consistent with the previously determined structures. Positions of the four independent hydrogen atoms were optimized and the pertinent 1H chemical shifts calculated using DFT methods (program CASTEP) and compared with high-resolution MAS NMR experimental data obtained at ultra-high sample spinning rates (up to 67 kHz). This work contributes new evidence on the precise hydrogen-atom positions of dickite, and it illustrates how X-ray diffraction, solid-state NMR, and theoretical calculations may be combined to yield an improved mineral crystal structure. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png American Mineralogist de Gruyter

Revisiting the crystal structure of dickite: X-ray diffraction, solid-state NMR, and DFT calculations study

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Publisher
de Gruyter
Copyright
© 2018 Walter de Gruyter GmbH, Berlin/Boston
ISSN
0003-004X
eISSN
1945-3027
DOI
10.2138/am-2018-6294
Publisher site
See Article on Publisher Site

Abstract

AbstractDickite is a member of the family of 1:1 dioctahedral phyllosilicates known as the kaolin minerals, with composition Al2Si2O5(OH)4. The elucidation of the hydrogen-atom positions in dickite, addressed here, and indeed in other hydrated minerals poses particular challenges.The crystal structure of dickite was determined from single-crystal X-ray diffraction at 100(2) K in the non-centrosymmetric Cc monoclinic space group and found to agree closely with previously reported structures (Bish and Johnston 1993; Dera et al. 2003). 27Al and 29Si solid-state NMR spectra of unprecedented resolution bear evidence for two distinct Al and Si sites, being consistent with the previously determined structures. Positions of the four independent hydrogen atoms were optimized and the pertinent 1H chemical shifts calculated using DFT methods (program CASTEP) and compared with high-resolution MAS NMR experimental data obtained at ultra-high sample spinning rates (up to 67 kHz). This work contributes new evidence on the precise hydrogen-atom positions of dickite, and it illustrates how X-ray diffraction, solid-state NMR, and theoretical calculations may be combined to yield an improved mineral crystal structure.

Journal

American Mineralogist – de Gruyter

Published: May 25, 2018

References

  • The crystal structure of a dickite: formamide intercalate Al2Si2O5(OH)4·HCONH2
    Adams