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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ruseikina A. V., Grigoriev M. V., Solovyov L. A., Chernyshev V. A., Aleksandrovsky A. S., Krylov A. S., Krylova S. N., Shestakov N. P., Velikanov D. A., Garmonov A. A., Matigorov A. V., Eberle M. A., Schleid T., Safin D. A.
Заглавие : A Challenge toward novel quaternary sulfides SrLnCuS3 (Ln = La, Nd, Tm): Unraveling synthetic pathways, structures and properties
Место публикации : Int. J. Mol. Sci. - 2022. - Vol. 23, Is. 20. - Ст.12438. - ISSN 14220067 (ISSN), DOI 10.3390/ijms232012438
Примечания : Cited References: 62. - The research was funded by the Tyumen Oblast Government, as part of the West-Siberian Interregional Science and Education Center’s project No. 89-DON (3). This work was supported by state assignment of the Ministry of Science and Higher Education of the Russian Federation (Project Reg. No. 720000Φ.99.1.Б385AA13000)
Аннотация: We report on the novel heterometallic quaternary sulfides SrLnCuS3 (Ln = La, Nd, Tm), obtained as both single crystals and powdered samples. The structures of both the single crystal and powdered samples of SrLaCuS3 and SrNdCuS3 belong to the orthorhombic space group Pnma but are of different structural types, while both samples of SrTmCuS3 crystallize in the orthorhombic space group Cmcm with the structural type KZrCuS3. Three-dimensional crystal structures of SrLaCuS3 and SrNdCuS3 are formed from the (Sr/Ln)S7 capped trigonal prisms and CuS4 tetrahedra. In SrLaCuS3, alternating 2D layers are stacked, while the main backbone of the structure of SrNdCuS3 is a polymeric 3D framework [(Sr/Ln)S7]n, strengthened by 1D polymeric chains (CuS4)n with 1D channels, filled by the other Sr2+/Ln3+ cations, which, in turn, form 1D dimeric ribbons. A 3D crystal structure of SrTmCuS3 is constructed from the SrS6 trigonal prisms, TmS6 octahedra and CuS4 tetrahedra. The latter two polyhedra are packed together into 2D layers, which are separated by 1D chains (SrS6)n and 1D free channels. In both crystal structures of SrLaCuS3 obtained in this work, the crystallographic positions of strontium and lanthanum were partially mixed, while only in the structure of SrNdCuS3, solved from the powder X-ray diffraction data, were the crystallographic positions of strontium and neodymium partially mixed. Band gaps of SrLnCuS3 (Ln = La, Nd, Tm) were found to be 1.86, 1.94 and 2.57 eV, respectively. Both SrNdCuS3 and SrTmCuS3 were found to be paramagnetic at 20-300 K, with the experimental magnetic characteristics being in good agreement with the corresponding calculated parameters.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Vtyurin A. N., Krylov A. S., Goryainov S. V., Krylova S. N., Oreshonkov A. S., Voronov V. N.
Заглавие : A raman study of hydrostatic pressure induced phase transitions in Rb2KInF6 crystals
Место публикации : Phys. Solid State: MAIK Nauka-Interperiodica / Springer, 2012. - Vol. 54, Is. 5. - P.934-936. - ISSN 1063-7834, DOI 10.1134/S1063783412050472
Примечания : Cited References: 16. - This study was supported by the Russian Foundation for Basic Research (project nos. 11-02-98002-r_sibir' and 09-02-00062), the Siberian Branch of the Russian Academy of Sciences (integration project no. 101), and the Council on Grants from the President of the Russian Federation (grant no. HSh-4645.2010.2).
Предметные рубрики: LATTICE-DYNAMICS
ELPASOLITES
SPECTRA
Аннотация: The Raman spectra of the elpasolite (Rb2KInF6) crystal have been studied in the pressure range from 0 to 5.3 GPa at a temperature of 295 K. A phase transition at a pressure of approximately 0.9 GPa has been found. An analysis of the variations in the spectral parameters has led to the conclusion that the phase transition to a distorted phase is accompanied by the doubling of the volume of the primitive cell of the initial cubic phase. Numerical calculations of the lattice dynamics in the Rb2KInF6 crystal have been performed. The numerical simulation has established that the phase transition at a pressure of 0.9 GPa is associated with condensation of the F (lg) mode. A probable high-pressure phase is the phase with space group C2/m.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovkina E. V., Krylova S. N., Vtyurin A. N., Krylov A. S.
Заглавие : Analyzing the symmetry of the Raman spectra of crystals according to angular dependences
Колич.характеристики :6 с
Место публикации : Bull. Russ. Acad. Sci. Phys. - 2024. - Vol. 88, Is. 5. - P.773-778. - ISSN 10628738 (ISSN), DOI 10.1134/S1062873824706573. - ISSN 19349432 (eISSN)
Примечания : Cited References: 32. - This work was supported by the Russian Foundation for Basic Research, project no. 21-52-12018. The authors are grateful to Dr. Irena Senkovska for providing our DUT-8(Ni) samples
Аннотация: The authors propose a way of reconstructing the Raman tensor by studying the angular dependences of the intensities of the Raman lines of unoriented microcrystals. The technique is verified using familiar calomel Hg2Cl2 crystals. It is shown that the lines on DUT-8 (Ni) crystals indicating phases with open and closed pores have different types of symmetries. The technique can be used to reconstruct the Raman tensor for any unoriented crystalline sample.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Krylov A. S., Shipilovskikh S. A., Krylova S. N., Slyusarenko N. V., Timofeeva M., Kenzhebayeva Yu. A., Bachinin S. V., Yushina I. D., Cherepakhin A. V., Shestakov N. P., Nemtsev I. V., Vtyurin A. N., Milichko V. A.
Заглавие : Application of DUT-4 MOF structure switching for optical and electrical humidity sensing
Колич.характеристики :6 с
Место публикации : Dalton Trans. - 2024. - Vol. 53, Is. 8. - P.3459-3464. - ISSN 14779226 (ISSN), DOI 10.1039/D4DT00038B. - ISSN 14779234 (eISSN)
Примечания : Cited References: 37. - The authors acknowledge the support by the state assignment of the Kirensky Institute of Physics FRC KSC SB RAS, also this work was financially supported by the RFBR (Russian Foundation for Basic Research), project no. 21-52-12018. S. A. S. acknowledges the financial support by the Russian Science Foundation (chemical part, Grant No. 22-73-10069 "Design and application of flexible metal organic frameworks for photonics devices"). V.A.M. acknowledges the Priority 2030 Federal Academic Leadership Program Ivan Sergeev (student in ITMO Univ.) for supporting in IV curve analysis. Raman, FTIR and SEM experiments were performed in the Center for Common Use of the Krasnoyarsk Scientific Center SB RAS (Krasnoyarsk, Russia)
Аннотация: The threshold structural transformation of the DUT-4 metal–organic framework (MOF) from an ordered to distorted phase during exposure to ambient conditions has been revealed. The in situ X-ray diffraction analysis, in situ Raman and FTIR spectroscopy, scanning electron microscopy and synchronous thermal analysis have been used for investigation. The reversible effect of exposure time and humidity on such a phase transition has been confirmed. We also demonstrated that the observed phase transition correlated well with changes in the optical and electronic properties of DUT-4, paving the way to a new family of MOF-based phase change materials for optoelectronic applications.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Krylova S. N.
Заглавие : Calculation of the phonon spectrum of PbMnBO4 crystal using density functional theory
Колич.характеристики :9 с
Место публикации : Crystallogr. Rep. - 2023. - Vol. 68, Is. 5. - P.788-796. - ISSN 10637745 (ISSN), DOI 10.1134/S1063774523600436. - ISSN 1562689X (eISSN)
Примечания : Cited References: 31. - This study was supported by the Russian Foundation for Basic Research, project no. 21-52-12018 NNIO_а
Аннотация: The phonon dispersion and Raman spectrum of the PbMnBO4 ferromagnetic crystal have been calculated within the density functional theory. Imaginary phonon branches have been observed at the points Y, Z, and Г and along the X–S direction of the Brillouin zone, which indicates structural instability and a possible phase transition with variation in external factors (temperature and pressure). The shapes of vibrations and symmetry types of the normal modes of the crystal at the center of the Brillouin zone have been determined. The calculation results are compared with the experimental and theoretical spectra from other studies. It is shown that the vibrational mode of highest intensity at 692.5 cm–1 in the spectrum and the mode at 272.3 cm–1, corresponding to the experimental modes at 690.5 and 224.7 cm–1, are bending vibrations of oxygen atoms in distorted MnO6 octahedra.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ehrling S., Senkovska I., Bon V., Evans J. D., Petkov P., Krupskaya Y., Kataev V., Wulf T., Krylov A. S., Vtyurin A. N., Krylova S. N., Adichtchev S., Slyusareva E., Weiss M. S., Buchner B., Heine T., Kaskel S.
Заглавие : Crystal size: Versus paddle wheel deformability: Selective gated adsorption transitions of the switchable metal-organic frameworks DUT-8(Co) and DUT-8(Ni)
Место публикации : J. Mater. Chem. A. - 2019. - Vol. 7, Is. 37. - P.21459-21475. - ISSN 20507488 (ISSN), DOI 10.1039/c9ta06781g
Примечания : Cited References: 106. - The authors thank DFG (FOR 2433) for financial support. We thank HZB for the allocation of synchrotron radiation beam-time and financial support. PP, TW and TH used high performance facilities of ZIH Dresden. TW thanks the European Social Funds for Germany for a PhD fellowship.
Аннотация: Switchable pillared layer metal–organic frameworks M2(2,6-ndc)2(dabco) (DUT-8(M), M = Ni, Co, 2,6-ndc = 2,6-naphthalenedicarboxylate, dabco = 1,4-diazabicyclo-[2.2.2]octane, DUT – Dresden University of Technology) were synthesised in two different crystallite size regimes to produce particles up to 300 μm and smaller particles around 0.1 μm, respectively. The textural properties and adsorption-induced switchability of the materials, obtained from both syntheses, were studied by physisorption of N2 at 77 K, CO2 at 195 K and n-butane at 273 K, revealing pronounced differences in adsorption behavior for Ni and Co analogues. While the smaller nano-sized particles (50–200 nm) are rigid and show no gating transitions confirming the importance of crystallite size, the large particles show pronounced switchability with characteristic differences for the two metals resulting in distinct recognition effects for various gases and vapours. Adsorption of various vapours demonstrates consistently a higher energetic barrier for the “gate opening” of DUT-8(Co) in contrast to DUT-8(Ni), as the “gate opening” pressure for Co based material is shifted to a higher value for adsorption of dichloromethane at 298 K. Evaluation of crystallographic data, obtained from single crystal and powder X-ray diffraction analysis, showed distinct geometric differences in the paddle wheel units of the respective MOFs. These differences are further disclosed by solid-state UV-vis, FT-IR and Raman spectroscopy. Magnetic properties of DUT-8(Co) and DUT-8(Ni) were investigated, indicating a high-spin state for both materials at room temperature. Density functional theory (DFT) simulations confirmed distinct energetic differences for Ni and Co analogues with a higher energetic penalty for the structural “gate opening” transformation for DUT-8(Co) compared to DUT-8(Ni) explaining the different flexibility behaviour of these isomorphous MOFs.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Krylov A. S., Molokeev M. S., Misyul S. V., Krylova S. N., Oreshonkov A. S., Ivanenko A. A., Zykova V. A., Ivanov Y. N., Sukhovsky A. A., Voronov V. N., Safonov I. N., Vtyurin A. N.
Заглавие : Crystal structure and phase transitions of a layered perovskite-like CsScF4 crystal
Коллективы : Russian Foundation for Basic Research [16-02-00102]
Место публикации : CrystEngComm: Royal Society of Chemistry, 2016. - Vol. 18, Is. 43. - P.8472-8486. - ISSN 1466-8033, DOI 10.1039/c6ce01144f
Примечания : Cited References:47. - The authors are grateful to Prof. I. N. Flerov for valuable support and useful discussions. This work was partly supported by the Russian Foundation for Basic Research, Project 16-02-00102. The research is partially conducted within the framework of the state task of the Ministry of Education and Science of the Russian Federation for Siberian Federal University on R&D performance in 2014 (Task 3.2534.2014/K). X-ray data from powders, Raman NMR, and IR spectra were obtained with use the analytical equipment of Krasnoyarsk Center of collective use SB RAS.
Предметные рубрики: NEGATIVE THERMAL-EXPANSION
RAMAN-SCATTERING
LATTICE-DYNAMICS
Аннотация: This work is devoted to the complex research on temperature phase transitions in a CsScF4 crystal. The crystal structure was solved and refined at different temperatures by using the Rietveld method. Structural phase transitions were investigated by using the following spectroscopic methods, some of them for the first time: Brillouin spectroscopy, Raman spectroscopy, IR absorption spectroscopy and NMR. The symmetry analysis of the Brillouin zone center of all phases is presented. The vibrational spectra of the crystal in three phases have been calculated. The structural phase transition mechanism was determined. The transitions at T-1 = 475 K and T-2 = 317.5 K are of displacement type. The Raman soft modes have been associated with rotations of the ScF6 octahedral group.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Vtyurin A. N., Gerasimova Y. V., Krylov A. S., Laptash N. M., Krylova S. N.
Заглавие : Cubic to cubic phase transition in (NH4)3SnF7 ferroelastic crystal– Raman scattering study
Коллективы : Уральский федеральный университет им. первого Президента России Б.Н. Ельцина, Scanning Probe Microscopy, International Conference, Russia-China Workshop on Dielectric and Ferroelectric Materials, "Functional Imaging of Nanomaterials", International Youth Conference
Место публикации : 3th Int. Conf. "Scanning Probe Microscopy". 4th Russia-China Workshop on Dielectric and Ferroel. Mater. (SPM-2019-RCWDFM). Int. Youth Conf. "Functional Imaging of Nanomaterials": Abstract book of joint int. conf. - 2019. - Ст.P182. - P.285. - ISBN 978-5-9500624-2-1
Примечания : Cited References: 1. - This work was supported by Russian Foundation for Basic Research (Grant N 17-02-00920)
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Slyusarenko N. V., Yushina I. D., Slyusareva E. A., Golovkina E. V., Krylova S. N., Vtyurin A. N., Krylov A. S.
Заглавие : Determination of the pore direction in a crystalline metal-organic framework by Raman spectroscopy and periodic calculations based on the electron density functional theory
Колич.характеристики :10 с
Место публикации : Optoelectron. Instrum. Data Process. - 2023. - Vol. 59, Is. 6. - P.693-702. - ISSN 87566990 (ISSN), DOI 10.3103/S8756699023060134. - ISSN 19347944 (eISSN)
Примечания : Cited References: 32. - This work was supported by the Russian Foundation for Basic Research (Russian Center of Scientific Information), project no. 21-52-12018We are grateful to Dr. Irena Senkovska for the presented DUT-8 (Ni, Co) samples
Аннотация: A method for the determination of pore orientation in metal-organic framework structures by polarized Raman spectra is proposed. The method involves sensitivity of the line intensity of Raman scattering to the geometry of propagation in a crystal. The operability of the method is shown by DUT-8 (Ni, Co) crystals. The obtained results are interpreted based on analysis of symmetry and direction of vibrations within periodic calculations of the electron density functional theory. The simultaneous approach allowed us to describe the vibrations and to find the principal crystal orientation collinear to the pore direction. The information on the pore orientation is necessary for problems of adsorption and design of complex multicomponent materials based on metal-organic framework.
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10.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Орешонков, Александр Сергеевич, Суханова Е. В., Попов, Захар Иванович
Заглавие : DFT моделирование спектров КРС монослойных дихалькогенидов молибдена со структурой типа «Янус»
Коллективы : "Комбинационное рассеяние - 95 лет исследований", Российская конференция и школа молодых ученых по актуальным проблемам спектроскопии комбинационного рассеяния света, Школа молодых ученых по актуальным проблемам спектроскопии комбинационного рассеяния света (с участием иностранных ученых), Институт физики полупроводников им. А.В. Ржанова Сибирского отделения РАН
Место публикации : Комбинационное рассеяние - 95 лет исследований: тезисы докл./ сопредс. конф. В. Ф. Шабанов, зам. предс. конф., чл. орг. ком. А. Н. Втюрин, чл. орг. ком. А. С. Крылов, чл. орг. ком. С. Н. Крылова. - Новосибирск, 2023. - С. 58. - DOI 10.34077/SCATTERING95-58
Примечания : Библиогр.: 3. - РНФ №21-73-20183
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