In situ thermo-Raman spectroscopy and ab initio vibrational assignment calculations of cubanite CuFe2S3

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In situ thermo-Raman spectroscopy and ab initio vibrational assignment calculations of cubanite CuFe₂S₃. / Pankrushina, Elizaveta A.; Votyakov, Sergey L.; Aksenov, Sergey M. et al.
In: Journal of Raman Spectroscopy, Vol. 54, No. 7, 2023, p. 769-780.

Research output: Contribution to journal › Article › peer-review

BibTeX

@article{346c1b6de5c64d47b5347a1d3d67bed2,

title = "In situ thermo-Raman spectroscopy and ab initio vibrational assignment calculations of cubanite CuFe2S3",

abstract = "In situ thermo-Raman spectroscopy is used to study a single crystal of natural orthorhombic cubanite from the Talnakh copper-nickel sulfide deposit (Norilsk, Russia). The dependence of the wavenumbers and FWHMs of vibrational modes on temperature, including the cubanite -> isocubanite phase transition region, is studied in the range of 83-873 K. For the first time, the polarized Raman spectra of cubanite have been interpreted according to ab initio calculations performed using the density functional theory (DFT) implemented in the VASP package. In spite of the tetrahedral environment of Cu and Fe atoms in cubanite, the spectra demonstrate the presence of different types of bending (twisting, wagging, scissoring, etc.) and stretching vibrations in two different triatomic (S2-Cu-S2) and (Fe-S1-Fe) fragments for A(g) and B-2g symmetries, and in three- and four-atomic (S1-Cu-S1) and FeS(2)(3) fragments, respectively, for B-1g and B-3g symmetries.",

author = "Pankrushina, {Elizaveta A.} and Votyakov, {Sergey L.} and Aksenov, {Sergey M.} and Komleva, {Evgenia V.} and Uporova, {Natalya S.} and Vaitieva, {Yulia A.}",

note = "The authors are particularly grateful to four anonymous reviewers for their valuable revision work and for giving us the possibility to present our results in the Journal of Raman Spectroscopy. The authors are grateful to the Fersman Mineralogical Museum of the Russian Academy of Sciences for granting the FN574 cubanite sample. The authors are grateful to N. Chebykin for SEM analyses, to V. Bulatov for EPMA, and to Dr. D. Kiseleva for providing linguistic support. The re-equipment and comprehensive development of the “Geoanalitik” shared research facilities of the IGG UB RAS is financially supported by the grant of the Ministry of Science and Higher Education of the Russian Federation (Agreement No. 075-15-2021-680).",

year = "2023",

doi = "10.1002/jrs.6535",

language = "English",

volume = "54",

pages = "769--780",

journal = "Journal of Raman Spectroscopy",

issn = "0377-0486",

publisher = "John Wiley & Sons Inc.",

number = "7",

}

RIS

TY - JOUR

T1 - In situ thermo-Raman spectroscopy and ab initio vibrational assignment calculations of cubanite CuFe2S3

AU - Pankrushina, Elizaveta A.

AU - Votyakov, Sergey L.

AU - Aksenov, Sergey M.

AU - Komleva, Evgenia V.

AU - Uporova, Natalya S.

AU - Vaitieva, Yulia A.

N1 - The authors are particularly grateful to four anonymous reviewers for their valuable revision work and for giving us the possibility to present our results in the Journal of Raman Spectroscopy. The authors are grateful to the Fersman Mineralogical Museum of the Russian Academy of Sciences for granting the FN574 cubanite sample. The authors are grateful to N. Chebykin for SEM analyses, to V. Bulatov for EPMA, and to Dr. D. Kiseleva for providing linguistic support. The re-equipment and comprehensive development of the “Geoanalitik” shared research facilities of the IGG UB RAS is financially supported by the grant of the Ministry of Science and Higher Education of the Russian Federation (Agreement No. 075-15-2021-680).

PY - 2023

Y1 - 2023

N2 - In situ thermo-Raman spectroscopy is used to study a single crystal of natural orthorhombic cubanite from the Talnakh copper-nickel sulfide deposit (Norilsk, Russia). The dependence of the wavenumbers and FWHMs of vibrational modes on temperature, including the cubanite -> isocubanite phase transition region, is studied in the range of 83-873 K. For the first time, the polarized Raman spectra of cubanite have been interpreted according to ab initio calculations performed using the density functional theory (DFT) implemented in the VASP package. In spite of the tetrahedral environment of Cu and Fe atoms in cubanite, the spectra demonstrate the presence of different types of bending (twisting, wagging, scissoring, etc.) and stretching vibrations in two different triatomic (S2-Cu-S2) and (Fe-S1-Fe) fragments for A(g) and B-2g symmetries, and in three- and four-atomic (S1-Cu-S1) and FeS(2)(3) fragments, respectively, for B-1g and B-3g symmetries.

AB - In situ thermo-Raman spectroscopy is used to study a single crystal of natural orthorhombic cubanite from the Talnakh copper-nickel sulfide deposit (Norilsk, Russia). The dependence of the wavenumbers and FWHMs of vibrational modes on temperature, including the cubanite -> isocubanite phase transition region, is studied in the range of 83-873 K. For the first time, the polarized Raman spectra of cubanite have been interpreted according to ab initio calculations performed using the density functional theory (DFT) implemented in the VASP package. In spite of the tetrahedral environment of Cu and Fe atoms in cubanite, the spectra demonstrate the presence of different types of bending (twisting, wagging, scissoring, etc.) and stretching vibrations in two different triatomic (S2-Cu-S2) and (Fe-S1-Fe) fragments for A(g) and B-2g symmetries, and in three- and four-atomic (S1-Cu-S1) and FeS(2)(3) fragments, respectively, for B-1g and B-3g symmetries.

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UR - http://www.scopus.com/inward/record.url?partnerID=8YFLogxK&scp=85159089804

U2 - 10.1002/jrs.6535

DO - 10.1002/jrs.6535

M3 - Article

VL - 54

SP - 769

EP - 780

JO - Journal of Raman Spectroscopy

JF - Journal of Raman Spectroscopy

SN - 0377-0486

IS - 7

ER -

ID: 41599825