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Article Exploration of the Crystal Structure and Thermal and Spectroscopic Properties of Monoclinic Praseodymium Sulfate Pr2 (SO4)3. / Denisenko, Yuriy G.; Atuchin, Victor V.; Molokeev, Maxim S. et al.

In: Molecules, Vol. 27, No. 13, 3966, 01.07.2022.

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

Harvard

Denisenko, YG, Atuchin, VV, Molokeev, MS, Sedykh, AE, Khritokhin, NA, Aleksandrovsky, AS, Oreshonkov, AS, Shestakov, NP, Adichtchev, SV, Pugachev, AM, Sal’nikova, EI, Andreev, OV, Razumkova, IA & Müller-Buschbaum, K 2022, 'Article Exploration of the Crystal Structure and Thermal and Spectroscopic Properties of Monoclinic Praseodymium Sulfate Pr2 (SO4)3', Molecules, vol. 27, no. 13, 3966. https://doi.org/10.3390/molecules27133966

APA

Denisenko, Y. G., Atuchin, V. V., Molokeev, M. S., Sedykh, A. E., Khritokhin, N. A., Aleksandrovsky, A. S., Oreshonkov, A. S., Shestakov, N. P., Adichtchev, S. V., Pugachev, A. M., Sal’nikova, E. I., Andreev, O. V., Razumkova, I. A., & Müller-Buschbaum, K. (2022). Article Exploration of the Crystal Structure and Thermal and Spectroscopic Properties of Monoclinic Praseodymium Sulfate Pr2 (SO4)3. Molecules, 27(13), [3966]. https://doi.org/10.3390/molecules27133966

Vancouver

Denisenko YG, Atuchin VV, Molokeev MS, Sedykh AE, Khritokhin NA, Aleksandrovsky AS et al. Article Exploration of the Crystal Structure and Thermal and Spectroscopic Properties of Monoclinic Praseodymium Sulfate Pr2 (SO4)3. Molecules. 2022 Jul 1;27(13):3966. doi: 10.3390/molecules27133966

Author

Denisenko, Yuriy G. ; Atuchin, Victor V. ; Molokeev, Maxim S. et al. / Article Exploration of the Crystal Structure and Thermal and Spectroscopic Properties of Monoclinic Praseodymium Sulfate Pr2 (SO4)3. In: Molecules. 2022 ; Vol. 27, No. 13.

BibTeX

@article{bc812ac5f5b24424bb8b4c1ff5ea210d,
title = "Article Exploration of the Crystal Structure and Thermal and Spectroscopic Properties of Monoclinic Praseodymium Sulfate Pr2 (SO4)3",
abstract = "Praseodymium sulfate was obtained by the precipitation method and the crystal structure was determined by Rietveld analysis. Pr2 (SO4)3 is crystallized in the monoclinic structure, space group C2/c, with cell parameters a = 21.6052 (4), b = 6.7237 (1) and c = 6.9777 (1) {\AA}, β = 107.9148 (7)◦, Z = 4, V = 964.48 (3) {\AA}3 (T = 150◦ C). The thermal expansion of Pr2 (SO4)3 is strongly anisotropic. As was obtained by XRD measurements, all cell parameters are increased on heating. However, due to a strong increase of the monoclinic angle β, there is a direction of negative thermal expansion. In the argon atmosphere, Pr2 (SO4)3 is stable in the temperature range of T = 30–870◦ C. The kinetics of the thermal decomposition process of praseodymium sulfate octahydrate Pr2 (SO4)3·8H2 O was studied as well. The vibrational properties of Pr2 (SO4)3 were examined by Raman and Fourier-transform infrared absorption spectroscopy methods. The band gap structure of Pr2 (SO4)3 was evaluated by ab initio calculations, and it was found that the valence band top is dominated by the p electrons of oxygen ions, while the conduction band bottom is formed by the d electrons of Pr3+ ions. The exact position of ZPL is determined via PL and PLE spectra at 77 K to be at 481 nm, and that enabled a correct assignment of luminescent bands. The maximum luminescent band in Pr2 (SO4)3 belongs to the3 P0 →3 F2 transition at 640 nm.",
keywords = "band structure, crystal structure, photoluminescence, praseodymium sulfate, thermal analysis, thermal expansion anisotropy, vibrational properties",
author = "Denisenko, {Yuriy G.} and Atuchin, {Victor V.} and Molokeev, {Maxim S.} and Sedykh, {Alexander E.} and Khritokhin, {Nikolay A.} and Aleksandrovsky, {Aleksandr S.} and Oreshonkov, {Aleksandr S.} and Shestakov, {Nikolai P.} and Adichtchev, {Sergey V.} and Pugachev, {Alexey M.} and Sal{\textquoteright}nikova, {Elena I.} and Andreev, {Oleg V.} and Razumkova, {Illaria A.} and Klaus M{\"u}ller-Buschbaum",
note = "Funding Information: This research was funded by the Russian Science Foundation (project 21-19-00046, in part of conceptualization). Some parts of the experiments were performed in the Krasnoyarsk Regional Center of Research Equipment of Federal Research Center “Krasnoyarsk Science Center SB RAS”. Publisher Copyright: {\textcopyright} 2022 by the authors. Licensee MDPI, Basel, Switzerland.",
year = "2022",
month = jul,
day = "1",
doi = "10.3390/molecules27133966",
language = "English",
volume = "27",
journal = "Molecules",
issn = "1420-3049",
publisher = "Multidisciplinary Digital Publishing Institute (MDPI)",
number = "13",

}

RIS

TY - JOUR

T1 - Article Exploration of the Crystal Structure and Thermal and Spectroscopic Properties of Monoclinic Praseodymium Sulfate Pr2 (SO4)3

AU - Denisenko, Yuriy G.

AU - Atuchin, Victor V.

AU - Molokeev, Maxim S.

AU - Sedykh, Alexander E.

AU - Khritokhin, Nikolay A.

AU - Aleksandrovsky, Aleksandr S.

AU - Oreshonkov, Aleksandr S.

AU - Shestakov, Nikolai P.

AU - Adichtchev, Sergey V.

AU - Pugachev, Alexey M.

AU - Sal’nikova, Elena I.

AU - Andreev, Oleg V.

AU - Razumkova, Illaria A.

AU - Müller-Buschbaum, Klaus

N1 - Funding Information: This research was funded by the Russian Science Foundation (project 21-19-00046, in part of conceptualization). Some parts of the experiments were performed in the Krasnoyarsk Regional Center of Research Equipment of Federal Research Center “Krasnoyarsk Science Center SB RAS”. Publisher Copyright: © 2022 by the authors. Licensee MDPI, Basel, Switzerland.

PY - 2022/7/1

Y1 - 2022/7/1

N2 - Praseodymium sulfate was obtained by the precipitation method and the crystal structure was determined by Rietveld analysis. Pr2 (SO4)3 is crystallized in the monoclinic structure, space group C2/c, with cell parameters a = 21.6052 (4), b = 6.7237 (1) and c = 6.9777 (1) Å, β = 107.9148 (7)◦, Z = 4, V = 964.48 (3) Å3 (T = 150◦ C). The thermal expansion of Pr2 (SO4)3 is strongly anisotropic. As was obtained by XRD measurements, all cell parameters are increased on heating. However, due to a strong increase of the monoclinic angle β, there is a direction of negative thermal expansion. In the argon atmosphere, Pr2 (SO4)3 is stable in the temperature range of T = 30–870◦ C. The kinetics of the thermal decomposition process of praseodymium sulfate octahydrate Pr2 (SO4)3·8H2 O was studied as well. The vibrational properties of Pr2 (SO4)3 were examined by Raman and Fourier-transform infrared absorption spectroscopy methods. The band gap structure of Pr2 (SO4)3 was evaluated by ab initio calculations, and it was found that the valence band top is dominated by the p electrons of oxygen ions, while the conduction band bottom is formed by the d electrons of Pr3+ ions. The exact position of ZPL is determined via PL and PLE spectra at 77 K to be at 481 nm, and that enabled a correct assignment of luminescent bands. The maximum luminescent band in Pr2 (SO4)3 belongs to the3 P0 →3 F2 transition at 640 nm.

AB - Praseodymium sulfate was obtained by the precipitation method and the crystal structure was determined by Rietveld analysis. Pr2 (SO4)3 is crystallized in the monoclinic structure, space group C2/c, with cell parameters a = 21.6052 (4), b = 6.7237 (1) and c = 6.9777 (1) Å, β = 107.9148 (7)◦, Z = 4, V = 964.48 (3) Å3 (T = 150◦ C). The thermal expansion of Pr2 (SO4)3 is strongly anisotropic. As was obtained by XRD measurements, all cell parameters are increased on heating. However, due to a strong increase of the monoclinic angle β, there is a direction of negative thermal expansion. In the argon atmosphere, Pr2 (SO4)3 is stable in the temperature range of T = 30–870◦ C. The kinetics of the thermal decomposition process of praseodymium sulfate octahydrate Pr2 (SO4)3·8H2 O was studied as well. The vibrational properties of Pr2 (SO4)3 were examined by Raman and Fourier-transform infrared absorption spectroscopy methods. The band gap structure of Pr2 (SO4)3 was evaluated by ab initio calculations, and it was found that the valence band top is dominated by the p electrons of oxygen ions, while the conduction band bottom is formed by the d electrons of Pr3+ ions. The exact position of ZPL is determined via PL and PLE spectra at 77 K to be at 481 nm, and that enabled a correct assignment of luminescent bands. The maximum luminescent band in Pr2 (SO4)3 belongs to the3 P0 →3 F2 transition at 640 nm.

KW - band structure

KW - crystal structure

KW - photoluminescence

KW - praseodymium sulfate

KW - thermal analysis

KW - thermal expansion anisotropy

KW - vibrational properties

UR - http://www.scopus.com/inward/record.url?scp=85132973309&partnerID=8YFLogxK

U2 - 10.3390/molecules27133966

DO - 10.3390/molecules27133966

M3 - Article

C2 - 35807213

AN - SCOPUS:85132973309

VL - 27

JO - Molecules

JF - Molecules

SN - 1420-3049

IS - 13

M1 - 3966

ER -

ID: 36542808