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Minerals
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Vibrational Spectroscopy in Mineralogy and Archaeology
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Vibrational Spectroscopy in Mineralogy and Archaeology

A special issue of Minerals (ISSN 2075-163X). This special issue belongs to the section "Crystallography and Physical Chemistry of Minerals & Nanominerals".

Deadline for manuscript submissions: closed (31 December 2023) | Viewed by 6173

Special Issue Editors

Prof. Dr. Gligor Jovanovski

E-Mail Website
Guest Editor
Research Center for Environment and Materials, Academy of Sciences and Arts of the Republic of North Macedonia, 1000 Skopje, North Macedonia
Interests: X-ray diffraction; vibrational (infrared and Raman) spectroscopy; materials chemistry; minerals
Prof. Dr. Petre Makreski

E-Mail Website
Guest Editor
Institute of Chemistry, Cyril and Methodius University, 1000 Skopje, North Macedonia
Interests: infrared spectroscopy; Raman spectroscopy; solid-state chemistry; minerals; X-ray powder diffraction; pharmaceuticals

Special Issue Information

Dear Colleagues,

Infrared and Raman spectroscopy are the most widely used and important analytical and indirect structural methods in mineralogy and archaeology. Both techniques are irreplaceable for the identification of minerals since the spectrum obtained is a consequence of the characteristic vibrational motions of the building blocks (atoms, molecules or ions) resulting from their interaction with the probed electromagnetic radiation. Apart from the main use of the techniques for characterization purposes, the spectral information obtained is sufficient to determine the changes in the mineral composition and to deliver quantitative and qualitative results on possible impurities and defects in the minerals. In addition, the spectral results provide information about the compositional order of the mineral and the bond distances.

In addition to these vibrational spectroscopy techniques, a plethora of instrumental techniques for mineral detection, identification, differentiation, and characterization have been developed and are increasingly used in mineralogy and archaeology in recent decades: X-ray diffraction, optical diffuse reflectance, thermal analysis, scanning electron microscopy–energy dispersive spectroscopy, transmission electron microscopy, and electron microprobe analysis. All of these techniques have their own advantages and shortcomings; therefore, it is highly recommended that they be used in a complementary rather than competitive manner.

This Special Issue, entitled “Vibrational Spectroscopy in Mineralogy and Archaeology”, is intended to highlight the power and dominance of all of the above techniques (and other techniques that have not been mentioned here) used in mineral detection, identification, discrimination, and characterization, with particular attention to the use of infrared or Raman vibrational spectroscopy. We would therefore like to invite authors who are interested in publishing their research papers or reviews in this Special Issue dealing with vibrational spectroscopy of minerals in various structural and analytical fields of mineralogy and archaeology.

Prof. Dr. Gligor Jovanovski
Prof. Dr. Petre Makreski
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Minerals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2400 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • minerals
  • raman spectroscopy
  • infrared spectroscopy
  • mineralogy
  • archaeology
  • mineral identification and characterization

Published Papers (5 papers)

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Research

13 pages, 5691 KiB  
Article
Temperature-Dependent Vibrational Dynamics of Rutile (TiO2) from Molecular Dynamics Simulations and Two-Dimensional Correlation Analysis Techniques
by Ljupcho Pejov, Petre Makreski and Gligor Jovanovski
Minerals 2024, 14(2), 118; https://doi.org/10.3390/min14020118 - 23 Jan 2024
Viewed by 612
Abstract
The vibrational dynamics of rutile (TiO2) as a function of temperature has been studied by combining molecular dynamics (MD) simulations in conjunction with the generalized two-dimensional correlation spectroscopy analysis (2D COS) technique. Molecular dynamics simulations within the microcanonical ensemble were performed [...] Read more.
The vibrational dynamics of rutile (TiO2) as a function of temperature has been studied by combining molecular dynamics (MD) simulations in conjunction with the generalized two-dimensional correlation spectroscopy analysis (2D COS) technique. Molecular dynamics simulations within the microcanonical ensemble were performed with the self-consistent charge density functional tight binding formalism at a series of different temperatures. To validate the DFTB MD results against the experimental data, the method of atomic pair distribution functions (PDFs) was used. IR absorption spectra were calculated implementing the time correlation function formalism. Subsequently, the generalized two-dimensional correlation approach was applied to obtain further insights into the temperature-dependent vibrational dynamics. The static DFTB calculations of the vibrational force field of the rutile reproduced excellently the experimental data and allowed for more exact assignments of the corresponding experimental IR/Raman spectral bands. Through the detailed analysis of the synchronous and asynchronous 2D spectra computed on the basis of MD-generated anharmonic spectra, we have provided new insights into the couplings between the modes in the studied system, as well as into the sequential character of the temperature-induced changes in the vibrational force field. The sensitivity of IR active modes to the temperature-induced perturbation of the system decreases in the order 685 cm−1Eu mode > 370 cm−1Eu mode > 982 cm−1A2u mode. The results presented in this study clearly demonstrate the usefulness of the combination of periodic SCC DFTB MD simulations coupled to the 2D COS analysis techniques in solid-state vibrational spectroscopy. Full article
(This article belongs to the Special Issue Vibrational Spectroscopy in Mineralogy and Archaeology)
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11 pages, 2446 KiB  
Article
Innovative Structural Characterization of Natural Villiaumite Crystal
by Katarzyna Chruszcz-Lipska, Elżbieta Szostak and Krzysztof Kazimierz Zborowski
Minerals 2023, 13(12), 1531; https://doi.org/10.3390/min13121531 - 09 Dec 2023
Viewed by 1302
Abstract
The work presents the latest scientific research on the far infrared spectrum of the natural mineral villiaumite (chemical formula NaF). The three samples of villiaumite examined came from the Khibiny Mountains in the Kola Peninsula (Russia) and from Mon Saint Hilaire in Quebec [...] Read more.
The work presents the latest scientific research on the far infrared spectrum of the natural mineral villiaumite (chemical formula NaF). The three samples of villiaumite examined came from the Khibiny Mountains in the Kola Peninsula (Russia) and from Mon Saint Hilaire in Quebec (Canada). The tested villiaumite samples began to change color very slowly after being heated above 300 °C in a muffle furnace. Subsequent color changes required heating at increasingly higher temperatures for approximately 48–72 h. Samples of the reddish mineral villiaumite turned orange, pink and finally colorless (at approximately at 430 °C). Because the color of villiaumite changes under the influence of temperature, far infrared spectra were measured for the samples at room temperature and for the sample heated to 100, 200, 300, 400 and 500 °C. Additionally, using density functional theory (DFT/B3LYP/6-31+g*), the spectrum of NaF (125-atom model of crystal structure) was simulated for the first time and compared with the experimental spectrum of pure sodium fluoride (a chemical reagent) and the mineral villiaumite. Full article
(This article belongs to the Special Issue Vibrational Spectroscopy in Mineralogy and Archaeology)
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11 pages, 3087 KiB  
Article
High-Temperature Vibrational Analysis of the Lithium Mica: 2M2 Lepidolite
by Ziyu Zhang, Hang Cheng, Li Zhang, Xiaoguang Li, Xiaofeng Lu, Haoxiong He, Zhuoran Zhang and Tianze Chen
Minerals 2023, 13(9), 1112; https://doi.org/10.3390/min13091112 - 22 Aug 2023
Cited by 3 | Viewed by 980
Abstract
Lepidolite is widespread in the upper crust and can be used as a lithium ore. In the present study, in-situ high-temperature Raman and infrared spectroscopic measurements of natural Rb/Cs-free 2M2 lepidolite in pegmatite were conducted up to 700 °C for investigating [...] Read more.
Lepidolite is widespread in the upper crust and can be used as a lithium ore. In the present study, in-situ high-temperature Raman and infrared spectroscopic measurements of natural Rb/Cs-free 2M2 lepidolite in pegmatite were conducted up to 700 °C for investigating the thermal response of lepidolite. In addition, single-crystal X-ray diffraction and electron microprobe analyses were also conducted to determine the polytype and composition of the lepidolite sample. The results show that (1) in the temperature range from 25 to 700 °C, the crystal structure of 2M2 lepidolite is not expected to undergo remarkable transformations upon heating and cooling; (2) the stabilities of hydroxyls in high-charge environments are lower than those in low-charge environments at elevated temperatures up to 700 °C. As a result, hydrogen ions in 2M2 lepidolite can transfer from the non-silicate oxygens in high-charge environments to those in low-charge environments during heating; (3) the transfers of the hydrogen ions between non-silicate oxygens in high-charge and low-charge environments may lead to the dehydration of lepidolite. Thus, lepidolites in subduction zones at temperatures below 700 °C can be sufficient to trigger partial melting and result in the release of lithium in subducted oceanic and continental slabs during subduction and exhumation. Full article
(This article belongs to the Special Issue Vibrational Spectroscopy in Mineralogy and Archaeology)
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21 pages, 6877 KiB  
Article
Frankamenite: Relationship between the Crystal–Chemical and Vibrational Properties
by Ekaterina Kaneva, Roman Shendrik, Elizaveta Pankrushina, Emilia Dokuchits, Tatiana Radomskaya, Mikhail Pechurin and Aleksey Ushakov
Minerals 2023, 13(8), 1017; https://doi.org/10.3390/min13081017 - 29 Jul 2023
Cited by 2 | Viewed by 1176
Abstract
The study provides novel insights into the crystal–chemical and optical characteristics of frankamenite. Frankamenite belongs to a special group (canasite group) of the complex alkaline Ca-(K)-(Na) silicates, and it was found in charoitites from the only known location, Murun Massif, Eastern Siberia, Russia. [...] Read more.
The study provides novel insights into the crystal–chemical and optical characteristics of frankamenite. Frankamenite belongs to a special group (canasite group) of the complex alkaline Ca-(K)-(Na) silicates, and it was found in charoitites from the only known location, Murun Massif, Eastern Siberia, Russia. The crystal–chemical, vibrational, and optical properties of frankamenite were investigated by combining electron probe microanalysis (EPMA), single-crystal X-ray diffraction (SCXRD), infrared (IR) absorption, Raman, UV-Visible absorption, and electron spin resonance (ESR) spectroscopy. The behavior of the peaks in the IR spectra was also studied using ab initio calculations. Detailed characteristics of the internal composition and structure of the mineral species were described, and vibrational and optical properties based on these peculiarities were interpreted. The thermally stimulated reorientation of the H2O molecules and OH− groups was studied by thermo-Raman spectroscopy. Octahedral cationic positions can be readily doped with transition metal and lanthanide ions that provide a promising opportunity to adjust the Ce3+ luminescence. Hence, frankamenite is a potential material for ion exchange, novel phosphors, and luminophores. Full article
(This article belongs to the Special Issue Vibrational Spectroscopy in Mineralogy and Archaeology)
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37 pages, 32461 KiB  
Article
Timurid, Ottoman, Safavid and Qajar Ceramics: Raman and Composition Classification of the Different Types of Glaze and Pigments
by Philippe Colomban and Gulsu Simsek Franci
Minerals 2023, 13(7), 977; https://doi.org/10.3390/min13070977 - 23 Jul 2023
Cited by 1 | Viewed by 1477
Abstract
Raw materials significantly determine the final composition and properties of a fired ceramic. Raman analysis which characterizes micro- and nanostructures of (coloured) glazes, opacified or not, was applied to shards mostly collected before the 1960s, currently at the Louvre Museum, originated in Anatolia, [...] Read more.
Raw materials significantly determine the final composition and properties of a fired ceramic. Raman analysis which characterizes micro- and nanostructures of (coloured) glazes, opacified or not, was applied to shards mostly collected before the 1960s, currently at the Louvre Museum, originated in Anatolia, the Caucasus, Iran and Central Asia, which are, for most of them, characterized by the use of black lines to separate coloured areas, and dated to the period between the 12th and 19th centuries. Measurements were carried out in the laboratory with a blue laser excitation and/or on the conservation site with a mobile device (green laser). Three types of glazes were identified by their nanostructure of the silicate network: (i) a lead-rich glaze analogous to that of Byzantine, Zirid to Hafsid and al-Andalus productions, (ii) a lead-alkali glaze typical of the Ottoman productions of Iznik-Kütahya, and (iii) a mixed (poor lead/lead-free)-alkali glaze typical of Safavid productions. The colour determines the precise composition of the glaze. The identification is not only based on the signature of the stretching mode of the SiO4 tetrahedron (position of the wavenumber of the component(s)) but also on the position and shape of the continuous luminescence of the Raman background, characteristic of the raw materials used. Lead-tin yellow, Fe-rich, Mn-rich and Cr-rich black pigments and opacifiers made of cassiterite and wollastonite were also identified. The results (type of glaze and deduced processing temperature) were discussed in the light of the ternary phase diagrams visualizing elemental composition determined in previous works and the microstructure examination on the polished section (defining single or multistep firing cycles). Continuity was highlighted on the one hand between the tiles of Bursa, Edirne and Istanbul (Ottoman Iznik-like production) and on the other hand between those of Samarkand area (Timurid) and Iran. The procedure was then applied in the study of three objects (two dishes and a bowl) which are very representative of the productions of the Turkish-Persian cultural areas: a polychrome mina’i cup with decoration representing a rider, an Ottoman Iznik fritware with polychrome floral decoration, and a blue-and-white Safavid ceramic with a decoration representing a shrub. Full article
(This article belongs to the Special Issue Vibrational Spectroscopy in Mineralogy and Archaeology)
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