Location of hydrogen atoms in hydronium jarosite

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dc.contributor.authorSpratt, HJen_AU
dc.contributor.authorAvdeev, Men_AU
dc.contributor.authorPfrunder, MCen_AU
dc.contributor.authorMcMurtrie, Jen_AU
dc.contributor.authorRintoul, Len_AU
dc.contributor.authorMartens, WNen_AU
dc.date.accessioned2016-10-28T01:44:55Zen_AU
dc.date.available2016-10-28T01:44:55Zen_AU
dc.date.issued2014-03-13en_AU
dc.date.statistics2016-10-28en_AU
dc.description.abstractVarious models for the crystal structure of hydronium jarosite were determined from Rietveld refinements against neutron powder diffraction patterns collected at ambient temperature and also single-crystal X-ray diffraction data. The possibility of a lower symmetry space group for hydronium jarosite that has been suggested by the literature was investigated. It was found the space group is best described as R3 ¯ m R3¯m, the same for other jarosite minerals. The hydronium oxygen atom was found to occupy the 3 ¯ ¯ ¯ m 3¯m site (3a Wyckoff site). Inadequately refined hydronium bond angles and bond distances without the use of restraints are due to thermal motion and disorder of the hydronium hydrogen atoms across numerous orientations. However, the acquired data do not permit a precise determination of these orientations; the main feature up/down disorder of hydronium is clear. Thus, the highest symmetry model with the least disorder necessary to explain all data was chosen: The hydronium hydrogen atoms were modeled to occupy an m (18 h Wyckoff site) with 50 % fractional occupancy, leading to disorder across two orientations. A rigid body description of the hydronium ion rotated by 60° with H–O–H bond angles of 112° and O–H distances of 0.96 Å was optimal. This rigid body refinement suggests that hydrogen bonds between hydronium hydrogen atoms and basal sulfate oxygen atoms are not predominant. Instead, hydrogen bonds are formed between hydronium hydrogen atoms and hydroxyl oxygen atoms. The structure of hydronium alunite is expected to be similar given that alunite supergroup minerals are isostructural.© 2014, Springer-Verlag Berlin Heidelberg.en_AU
dc.identifier.citationSpratt, H., Avdeev, M., Pfrunder, M., McMurtrie, J., Rintoul, L., & Martens, W. N. (2014). Location of hydrogen atoms in hydronium jarosite. Physics and Chemistry of Minerals, 41(7), 505-517. doi:10.1007/s00269-014-0661-5en_AU
dc.identifier.govdoc7519en_AU
dc.identifier.issn1432-2021en_AU
dc.identifier.issue7en_AU
dc.identifier.journaltitlePhysics and Chemistry of Mineralsen_AU
dc.identifier.pagination505-517en_AU
dc.identifier.urihttp://dx.doi.org/10.1007/s00269-014-0661-5en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/7957en_AU
dc.identifier.volume41en_AU
dc.language.isoenen_AU
dc.publisherSpringer Linken_AU
dc.subjectNeutron diffractionen_AU
dc.subjectCrystal structureen_AU
dc.subjectX-ray diffractionen_AU
dc.subjectOxonium ionsen_AU
dc.subjectHydrogenen_AU
dc.subjectAtomsen_AU
dc.titleLocation of hydrogen atoms in hydronium jarositeen_AU
dc.typeJournal Articleen_AU
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