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Hydroniumjarosite, (H (sub 3) O) (super +) Fe (sub 3) (SO (sub 4) ) (sub 2) (OH) (sub 6) , from Cerros Pintados, Chile; single-crystal X-ray diffraction and vibrational spectroscopic study

J. Plasil, R. Skoda, K. Fejfarova, J. Cejka, A. V. Kasatkin, M. Dusek, D. Talla, L. Lapcak, V. Machovic and M. Dini
Hydroniumjarosite, (H (sub 3) O) (super +) Fe (sub 3) (SO (sub 4) ) (sub 2) (OH) (sub 6) , from Cerros Pintados, Chile; single-crystal X-ray diffraction and vibrational spectroscopic study
Mineralogical Magazine (June 2014) 78 (3): 535-547

Abstract

The natural hydroniumjarosite sample from Cerros Pintados (Chile) was investigated by electron microprobe, single-crystal X-ray diffraction and vibrational spectroscopy (Infrared and Raman). The chemical composition of studied specimens (wt.%, mean of seven analyses) obtained from electron microprobe (in wt.%): Na (sub 2) O 1.30, K (sub 2) O 0.23, CaO 0.04, Fe (sub 2) O (sub 3) 50.49, Al (sub 2) O (sub 3) 0.37, SiO (sub 2) 0.33, SO (sub 3) 33.88, H (sub 2) O (calculated on the basis of Sigma (OH (super -) +H (sub 3) O (super +) ) deduced from the charge balance) 13.32, total 99.98, corresponds to the empirical formula (H (sub 3) O) (super +) (sub 0.77) (Na (sub 0.20) K (sub 0.02) ) (sub Sigma 0.22) (Fe (sub 2.95) Al (sub 0.03) ) (sub Sigma 2.98) (OH) (sub 6.12) [(SO (sub 4) ) (sub 1.97) (SiO (sub 4) ) (sub 0.03) ] (sub Sigma 2.00) (calculated on the basis of S + Si = 2 a.p.f.u. (atoms per formula unit)). The studied hydroniumjarosite is trigonal, with space group R31m, with a = 7.3408(2), c = 17.0451(6) Aa and V = 795.46(4) Aa (super 3) . The refined structure architecture is consistent with known jarosite-series minerals, including synthetic hydroniumjarosite. However, in the current study the presence of H (sub 3) O (super +) is well documented in difference Fourier maps, where characteristic positive difference Fourier maxima, with apparent trigonal symmetry, were localized in the vicinity of the O4 atom in the channel-voids of the structure. The structure of natural hydroniumjarosite, including the H atoms, was refined to R (sub 1) = 0.0166 for 2113 unique observed reflections, with I (sub obs) >3sigma (I). The present structure model, which includes the position of the H atom within the hydronium ion, is discussed with regard to the vibration spectroscopy results and earlier published density-functional theory (DFT) calculations for the alunite-like structure containing H (sub 3) O (super +) .


ISSN: 0026-461X
EISSN: 1471-8022
Coden: MNLMBB
Serial Title: Mineralogical Magazine
Serial Volume: 78
Serial Issue: 3
Title: Hydroniumjarosite, (H (sub 3) O) (super +) Fe (sub 3) (SO (sub 4) ) (sub 2) (OH) (sub 6) , from Cerros Pintados, Chile; single-crystal X-ray diffraction and vibrational spectroscopic study
Affiliation: Academy of Science of the Czech Republic, Institute of Physics, Prague, Czech Republic
Pages: 535-547
Published: 201406
Text Language: English
Publisher: Mineralogical Society, London, United Kingdom
References: 46
Accession Number: 2014-096921
Categories: Mineralogy of non-silicates
Document Type: Serial
Bibliographic Level: Analytic
Illustration Description: illus. incl. 8 tables
S21°00'00" - S20°30'00", W69°49'60" - W69°19'60"
Secondary Affiliation: Masaryk University, CZE, Czech RepublicNational Museum, CZE, Czech RepublicAlmazjuvelirexport, RUS, Russian FederationAcademy of Sciences of the Czech Republic, Institute of Chemical Technology, CZE, Czech Republic
Country of Publication: United Kingdom
Secondary Affiliation: GeoRef, Copyright 2017, American Geosciences Institute. Abstract, Copyright, Mineralogical Society of Great Britain and Ireland. Reference includes data from GeoScienceWorld, Alexandria, VA, United States
Update Code: 201449
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