Journal article

Authors list: 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

Publication year: 2022

Journal: Molecules

Volume number: 27

Issue number: 13

eISSN: 1420-3049

Open access status: Gold

DOI Link: https://doi.org/10.3390/molecules27133966

Publisher: MDPI

Abstract: 
Praseodymium sulfate was obtained by the precipitation method and the crystal structure was determined by Rietveld analysis. Pr-2(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) angstrom, beta = 107.9148 (7)degrees, Z = 4, V = 964.48 (3) angstrom(3) (T = 150 degrees C). The thermal expansion of Pr-2(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 beta, there is a direction of negative thermal expansion. In the argon atmosphere, Pr-2(SO4)(3) is stable in the temperature range of T = 30-870 degrees C. The kinetics of the thermal decomposition process of praseodymium sulfate octahydrate Pr-2(SO4)(3)center dot 8H(2)O was studied as well. The vibrational properties of Pr-2(SO4)(3) were examined by Raman and Fourier-transform infrared absorption spectroscopy methods. The band gap structure of Pr-2(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 Pr-2(SO4)(3) belongs to the P-3(0) -> F-3(2) transition at 640 nm.

Harvard Citation style: Denisenko, Y., Atuchin, V., Molokeev, M., Sedykh, A., Khritokhin, N., Aleksandrovsky, A., et al. (2022) Exploration of the Crystal Structure and Thermal and Spectroscopic Properties of Monoclinic Praseodymium Sulfate Pr2(SO4)3, Molecules, 27(13), Article 3966. https://doi.org/10.3390/molecules27133966

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