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Experimental and calculated Raman spectra in Ca-Zn pyroxenes and a comparison between (Ca x M²⁺ 1- x )M²⁺Si₂O₆ pyroxenes (M²⁺ = Mg, Co, Zn, Fe²⁺)

Tribaudino, Mario and Stangarone, Claudia and Gori, Claudia and Mantovani, Luciana and Bersani, Danilo and Lottici, Pier Paolo (2019) Experimental and calculated Raman spectra in Ca-Zn pyroxenes and a comparison between (Ca x M²⁺ 1- x )M²⁺Si₂O₆ pyroxenes (M²⁺ = Mg, Co, Zn, Fe²⁺). Physics and Chemistry of Minerals, 46 (9), pp. 827-837. Springer. DOI: 10.1007/s00269-019-01043-z ISSN 0342-1791

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Abstract

The Raman spectra of the end member pyroxenes CaZnSi2O6 and Zn2Si2O6 are calculated by quantum mechanical modeling and compared with the experimental ones measured in synthetic (CaxZn1−x)ZnSi2O6 pyroxenes with x = 0, 0.2, 0.3, 0.5, 0.7, 1. The calculated spectra correctly predict the intensity and peak positions of the spectra recorded on the end members. The model provides also useful hints for the mode assignment at the intermediate compositions. The experimental peak positions are compared in (CaxM2+1−x)M2+Si2O6 pyroxenes, with M2+ = Mg, Co, Zn, Fe2+. These pyroxenes share a common charge and different mass and ionic radius; the relative contributions of the mass and ionic radius in the experimental spectrum are discussed in four of the most intense peaks. We found that the positions of the strongest peaks are related to the average bond distances of the polyhedra which most affect a given mode. Ca–Zn pyroxenes provide an exception, whereas the CaZnSi2O6 end member fits quite well in the bond-distance/peak positions relations found in other pyroxenes, and the same does not occur as Zn exchanges for Ca. Peak broadening occurs in Zn pyroxenes in intermediate compositions; it is related to the presence of polyhedral local configurations around Zn and Ca atoms in the M2 polyhedron. The broadening is higher in the ~ 1010 cm−1 peak (ν19), which, among the strongest peaks, shows the highest difference in the Raman wavenumber between end members. The different behaviours of Zn pyroxenes with respect to Mg, Co, and Fe2+ ones are likely related to the partially covalent bonding in the M2 cavity shown by Zn pyroxenes.

Item URL in elib:https://elib.dlr.de/131536/
Document Type:Article
Title:Experimental and calculated Raman spectra in Ca-Zn pyroxenes and a comparison between (Ca x M²⁺ 1- x )M²⁺Si₂O₆ pyroxenes (M²⁺ = Mg, Co, Zn, Fe²⁺)
Authors:
AuthorsInstitution or Email of AuthorsAuthors ORCID iD
Tribaudino, MarioUniversity of ParmaUNSPECIFIED
Stangarone, ClaudiaClaudia.Stangarone (at) dlr.deUNSPECIFIED
Gori, ClaudiaDepartment of Chemistry, Life Sciences and Environmental Sustainability, University of ParmaUNSPECIFIED
Mantovani, LucianaDepartment of Chemistry, Life Sciences and Environmental Sustainability, University of ParmaUNSPECIFIED
Bersani, DaniloDepartment of Mathematical, Physical and Computer Sciences, University of ParmaUNSPECIFIED
Lottici, Pier PaoloDepartment of Mathematical, Physical and Computer Sciences, University of ParmaUNSPECIFIED
Date:2019
Journal or Publication Title:Physics and Chemistry of Minerals
Refereed publication:Yes
Open Access:Yes
Gold Open Access:No
In SCOPUS:Yes
In ISI Web of Science:Yes
Volume:46
DOI :10.1007/s00269-019-01043-z
Page Range:pp. 827-837
Publisher:Springer
ISSN:0342-1791
Status:Published
Keywords:Pyroxene, Raman spectroscopy, Zn, Peak position and crystal structure
HGF - Research field:Aeronautics, Space and Transport
HGF - Program:Space
HGF - Program Themes:Space Science and Exploration
DLR - Research area:Raumfahrt
DLR - Program:R EW - Erforschung des Weltraums
DLR - Research theme (Project):Projekt BepiColombo MERTIS und BELA
Location: Berlin-Adlershof
Institutes and Institutions:Institute of Planetary Research > Leitungsbereich PF
Deposited By: Stangarone, Claudia
Deposited On:02 Dec 2019 13:35
Last Modified:02 Dec 2019 13:35

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