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

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

Research output: Contribution to journalArticle

3 Citations (Scopus)
143 Downloads (Pure)

Abstract

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 BaCl 2·2H 2O 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.
Original languageEnglish
Pages (from-to)6914-6921
JournalPhysical Chemistry Chemical Physics
Volume14
Issue number19
DOIs
Publication statusPublished - 2012

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