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European Journal of Mineralogy
Article . 1997 . Peer-reviewed
Data sources: Crossref
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European Journal of Mineralogy
Article . 1997
Data sources: u:cris
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Proton disorder in dehydrated hemimorphite – IR spectroscopy and X-ray structure refinement at low and ambient temperatures

Authors: Libowitzky, Eugen; Rossman, George R.; Armbruster, Thomas; Kohler, Thomas;

Proton disorder in dehydrated hemimorphite – IR spectroscopy and X-ray structure refinement at low and ambient temperatures

Abstract

Polarized IR absorption spectra of dehydrated hemimorphite single-crystals [Zn4Si2O7(OH)2] were recorded between 82 and 373 K. The crystal structure, including the proton positions, was refined in space group Imm2 from single-crystal x-ray data measured at 110 and 298 K. Both methods, as well as electrostatic and crystal chem. considerations, show that the protons of the hydroxide groups are disordered in the structural channels. One proton is located at the line between two O3 atoms (O3×××O3' = 2.99-3.02 .ANG.) thus building up a weak H bond. The corresponding O-H stretching band occurs at .apprx.3530 cm-1 and is polarized parallel to a. Due to proton-proton repulsion, the O-H vector of the other H atom deviates from the O3×××O3' line. As a consequence, the corresponding IR stretching vibration is obsd. at .apprx.3600 cm-1 and components of this band occur parallel to a and c. The disorder is also reflected by the large anisotropic displacement parameter U33 of the O3 atom. To test for a possible low-temp. phase transition (similar to that in natural hemimorphite), birefringence values were detd. in (010) and (001) sections between 83 and 373 K. However, the smooth curves do not indicate a transition. This is explained by the lack of an addnl. proton acceptor (O5 of the water mol. in hemimorphite) in the dehydrated phase.

Country
Austria
Related Organizations
Keywords

105113 Kristallographie, 104026 Spectroscopy, 105113 Crystallography, 105116 Mineralogy, 105116 Mineralogie, 104026 Spektroskopie

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
15
Top 10%
Top 10%
Average
gold