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Probing hydrogen positions in hydrous compounds: information from parametric neutron powder diffraction studies

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Author

  • Valeska P. Ting
  • Paul Henry
  • Marc Schmidtmann
  • Chick C. Wilson
  • Mark T. Weller

Summary, in English

We demonstrate the extent to which modern detector technology, coupled with a high flux constant wavelength neutron source, can be used to obtain high quality diffraction data from short data collections, allowing the refinement of the full structures (including hydrogen positions) of hydrous compounds from in situ neutron powder diffraction measurements. The in situ thermodiffractometry and controlled humidity studies reported here reveal that important information on the reorientations of structural water molecules with changing conditions can be easily extracted, providing insight into the effects of hydrogen bonding on bulk physical properties. Using crystalline BaCl2 center dot 2H(2)O as an example system, we analyse the structural changes in the compound and its dehydration intermediates with changing temperature and humidity levels to demonstrate the quality of the dynamic structural information on the hydrogen atoms and associated hydrogen bonding that can be obtained without resorting to sample deuteration.

Publishing year

2012

Language

English

Pages

6914-6921

Publication/Series

Physical Chemistry Chemical Physics

Volume

14

Issue

19

Document type

Journal article

Publisher

Royal Society of Chemistry

Topic

  • Natural Sciences
  • Physical Sciences

Status

Published

ISBN/ISSN/Other

  • ISSN: 1463-9084