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Structure refinement, hydrogen-bond system and vibrational spectroscopy of hohmannite, Fe3+2 [O(SO4)2]·8H2O

Published online by Cambridge University Press:  02 January 2018

G. Ventruti ,
G. Della Ventura ,
R. Orlando  and
F. Scordari
G. Ventruti*
Affiliation:
Dipartimento di Scienze della Terra e Geoambientali, Universita` di Bari, via Orabona, 4, I-70125 Bari, Italy
G. Della Ventura
Affiliation:
Dipartimento Scienze, Universita` di Roma Tre, Largo S. Leonardo Murialdo 1, I-00146 Rome, Italy
R. Orlando
Affiliation:
Dipartimento di Chimica, Universita` di Torino, Via P. Giuria 5, Turin I-10125, Italy
F. Scordari
Affiliation:
Dipartimento di Scienze della Terra e Geoambientali, Universita` di Bari, via Orabona, 4, I-70125 Bari, Italy
*
* E-mail: [email protected]
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Abstract

The crystal structure of hohmannite, Fe3+2[O(SO4)2]·8H2O, was studied by means of single-crystal X-ray diffraction (XRD) and vibrational spectroscopy. The previous structural model was confirmed, though new diffraction data allowed the hydrogen-bond system to be described in greater and more accurate detail. Ab initio calculations were performed in order to determine accurate H positions and to support the experimental model obtained from XRD data. Infrared and Raman spectra are presented for the first time for this compound and comments are made on the basis of the crystal structure and the known literature for sulfate minerals.

Keywords

hohmannitecrystal structure refinementab initio calculationFTIR spectroscopyRaman spectroscopy
Type
Research Article
Information
Mineralogical Magazine , Volume 79 , Issue 1 , February 2015 , pp. 11 - 24
Copyright
Copyright © The Mineralogical Society of Great Britain and Ireland 2015

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