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Identification of anhydrous CaCl2 and KCaCl3 in natural inclusions by Raman spectroscopy / S. Grishina [et al.] // Chem. Geol. - 2018. - Vol. 493. - P. 532-543, DOI 10.1016/j.chemgeo.2018.07.017. - Cited References: 52. - The manuscript was greatly benefited from revisions of Dr. Matthew Steele-MacInnis and anonymous Reviewer. The authors are grateful to Dr. Sharigin V. for providing the sample and photograph of the chloride segregation from Udachnaya-East pipe, Dr. Mazurov M.P. for providing apatite and forsterite samples and Dr. Polozov A. for drawing the map. The computations were performed using facilities of the Computational Centre of the Research Park of St. Petersburg State University. This work is financially supported by the Russian Foundation for Basic Research (grants 15-05-09345 , 18-05-00682 ) and VEGA grant 1/0560/15.
. - ISSN 0009-2541
Кл.слова (ненормированные):
Polymorphs CaCl2 -- Raman spectra -- Magma-salt interaction -- Chlorocalcite -- Daughter mineral -- Ab initio calculations
Аннотация: Anhydrous chlorides - CaCl2, and KCaCl3 (chlorocalcite) were identified as mineral inclusions in halite from the Siberian Large Igneous Province at the contact of magmatic intrusions and evaporates. Chlorocalcite was also found as daughter mineral in polyphase hypersaline inclusions. While Raman spectra of KCaCl3 (chlorocalcite) in natural inclusions are similar to spectra of synthetic analogue, the Raman spectra of natural CaCl2 do not correspond to the published Raman spectra of synthetic CaCl2. Simulations of Raman spectra using ab initio density-functional theory (DFT) allowed us to calculate the spectra of individual polymorphs of CaCl2 and to discriminate anhydrous CaCl2 phases in natural inclusions and synthetic CaCl2. In the spectrum of the Pbcn polymorph of CaCl2 twelve different peaks could be identified at 74, 95, 99, 107, 124, 158, 164, 179, 212, 236, 244, 256 cm−1 in contrast to five peaks in the spectrum of the Pnnm polymorph of CaCl2 at 115, 157, 160, 211 and 252 cm−1. Naturally occurring CaCl2 in inclusions in halite consist of Pbcn polymorph only, which probably results from a mechanical stress on cooling from magmatic to ambient temperatures. However, the Raman spectra of the synthetic CaCl2 corresponds to the Pnnm phase with small contributions of the Pbcn phase. Raman spectra of synthetic KCaCl3 with main peaks at 58, 67, 90, 97, 133, 139, 147, 193 cm−1 agrees well with the spectra of chlorocalcite in the natural inclusions. Positions of each atom in the KCaCl3 structure were refined using the density-functional theory. There are no imaginary phonon modes for the optimized structure, indicating that the structure of KCaCl3 is stable. Calculated Raman spectrum is in a good agreement with the Raman spectrum of synthetic and natural KCaCl3 samples.
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Держатели документа:
Sobolev Institute of Geology and Mineralogy, Siberian Branch of the Russian Academy of Sciences, Koptuyg Avenue 3, Novosibirsk, Russian Federation
Department of Economic Geology, Comenius University, Faculty of Natural Sciences, Ilkovicova 6, Bratislava, Slovakia
Universite de Lille, CNRS, UMR 8516, LASIR, Laboratoire de Spectrochimie Infrarouge et Raman, Lille, France
Universite de Lorraine, CNRS, CREGU, GeoRessources laboratory (UMR 7359), Vandoeuvre-les-Nancy, BP-70239, France
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok 50/38, Krasnoyarsk, Russian Federation
Siberian Federal University, Svobodniy 79, Krasnoyarsk, Russian Federation
Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dubravska cesta 9, Bratislava, Slovakia
Ioffe Institute, St. Petersburg, Russian Federation
Доп.точки доступа:
Grishina, S.; Kodera, P.; Uriarte, L. M.; Dubessy, J.; Oreshonkov, A. S.; Орешонков, Александр Сергеевич; Goryainov, S.; Simko, F.; Yakovlev, I.; Roginskii, E. M.
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