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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Smirnova E. S., Alekseeva O. A., Dudka A. P., Verin I. A., Artemov V. V., Lyubutina M. V., Gudim I. A., Frolov K. V., Lyubutin I. S.
Заглавие : Crystal structure of bismuth-containing NdFe3(BO3)4 in the temperature range 20–500 K
Коллективы : Russian Ministry of Science and Higher Education; Ministry of Science and Higher Education within the State assignment FSRC 'Crystallography and Photonics' RAS
Место публикации : Acta Crystallogr. B. - 2022. - Vol. 78, Pt. 1. - P.1-13. - ISSN 2052-5206(eISSN), DOI 10.1107/S205252062101180X
Примечания : Cited References: 44. - This work was performed using the equipment of the Shared Research Center FSRC `Crystallography and Photonics' RAS supported by the Russian Ministry of Science and Higher Education. This work was supported by the Ministry of Science and Higher Education within the State assignment FSRC `Crystallography and Photonics' RAS
Предметные рубрики: MAGNETIC PHASE-TRANSITIONS
UNIT-CELL PARAMETERS
DIFFRACTION
Аннотация: Neodymium iron borate NdFe3(BO3)4 is an intensively studied multiferroic with high electric polarization values controlled by a magnetic field. It is characterized by a large quadratic magnetoelectric effect, rigidity in the base plane and a rather strong piezoelectric effect. In this work, the atomic structure of (Nd0.91Bi0.09)Fe3(BO3)4 was studied by single-crystal X-ray diffraction in the temperature range 20–500 K (space group R32, Z = 3). The Bi atoms found in the composition partially substitute the Nd atoms in the 3a position; they entered the structure due to the growth conditions in the presence of Bi2Mo3O12. It was shown that in the temperature range 20–500 K there is no structural phase transition R32→P3121, which occurs in rare-earth iron borates (RE = Eu–Er, Y) with an effective rare-earth cation radius smaller than that of Nd. The temperature dependence of the unit-cell c parameter reveals a slight increase on cooling below 90 K, which is similar to the results obtained previously for iron borates of Gd, Y and Ho. The atomic distances (Nd,Bi)—O, (Nd,Bi)—B, (Nd,Bi)—Fe, Fe—O, Fe—B and Fe—Fe in the iron chains and between chains decrease steadily with decreasing temperature from 500 to 90 K, whereas the B1(3b)—O distance does not change and the average B2(9e)—O distance increases slightly. There is a uniform decrease in the atomic displacement parameters with decreasing temperature, with a more pronounced decrease for the Nd(3a) and O2(9e) atoms. The O2(9e) atoms are characterized by the maximum atomic displacement parameters and the most elongated atomic displacement ellipsoids. The characteristic Debye and Einstein temperatures, and the static component in the atomic displacements were determined for cations using multi-temperature diffraction data. It was shown that the Nd cations have the weakest bonds with the surrounding atoms and the B cations have the strongest.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Visotin M. A., Tarasov I. A., Fedorov A. S., Varnakov S. N., Ovchinnikov S. G.
Заглавие : Prediction of orientation relationships and interface structures between α-, β-, γ-FeSi2 and Si phases
Коллективы : Russian Science FoundationRussian Science Foundation (RSF) [16-13-00060-Pi]
Место публикации : Acta Crystallogr. B. - 2020. - Vol. 76. - P.469-482. - ISSN 2052-5206(eISSN), DOI 10.1107/S2052520620005727
Примечания : Cited References: 85. - The following funding is acknowledged: Russian Science Foundation (grant No. 16-13-00060-Pi).
Предметные рубрики: THERMAL-EXPANSION
BETA-FESI2 FILMS
GROWTH
SILICON
DIFFRACTION
Аннотация: A pure crystallogeometrical approach is proposed for predicting orientation relationships, habit planes and atomic structures of the interfaces between phases, which is applicable to systems of low-symmetry phases and epitaxial thin film growth. The suggested models are verified with the example of epitaxial growth of α-, γ- and β-FeSi2 silicide thin films on silicon substrates. The density of near-coincidence sites is shown to have a decisive role in the determination of epitaxial thin film orientation and explains the superior quality of β-FeSi2 thin grown on Si(111) over Si(001) substrates despite larger lattice misfits. Ideal conjunctions for interfaces between the silicide phases are predicted and this allows for utilization of a thin buffer α-FeSi2 layer for oriented growth of β-FeSi2 nanostructures on Si(001). The thermal expansion coefficients are obtained within quasi-harmonic approximation from the DFT calculations to study the influence of temperature on the lattice strains in the derived interfaces. Faster decrease of misfits at the α-FeSi2(001)||Si(001) interface compared to γ-FeSi2(001)||Si(001) elucidates the origins of temperature-driven change of the phase growing on silicon substrates. The proposed approach guides from bulk phase unit cells to the construction of the interface atomic structures and appears to be a powerful tool for the prediction of interfaces between arbitrary phases for subsequent theoretical investigation and epitaxial film synthesis.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Perlepe, Panagiota, Oyarzabal, Itziar, Mailman, Aaron, Yquel, Morgane, Platunov M. S., Dovgaliuk, Iurii, Rouzieres, Mathieu, Negrier, Philippe, Mondieig, Denise, Suturina, Elizaveta A., Dourges, Marie-Anne, Bonhommeau, Sebastien, Musgrave, Rebecca A., Pedersen, Kasper S., Chernyshov, Dmitry, Wilhelm, Fabrice, Rogalev, Andrei, Mathoniere, Corine, Clerac, Rodolphe
Заглавие : Metal-organic magnets with large coercivity and ordering temperatures up to 242°C
Коллективы : University of Bordeaux; Region Nouvelle AquitaineRegion Nouvelle-Aquitaine; Quantum Matter Bordeaux; Centre National de la Recherche Scientifique (CNRS)Centre National de la Recherche Scientifique (CNRS); Basque GovernmentBasque Government; VILLUM FONDEN [15374]; Academy of FinlandAcademy of Finland [289172]
Место публикации : Science. - 2020. - Vol. 370, Is. 6516. - P.587-591. - ISSN 0036-8075, DOI 10.1126/science.abb3861. - ISSN 1095-9203(eISSN)
Примечания : Cited References: 42. - This work was supported by the University of Bordeaux, the Region Nouvelle Aquitaine, Quantum Matter Bordeaux, and the Centre National de la Recherche Scientifique (CNRS). I.O. and R.C. are grateful to the Basque Government for I.O.'s postdoctoral grant. K.S.P. thanks the VILLUM FONDEN for a Villum Young Investigator grant (15374). A.M. thanks JYU and the Academy of Finland (project 289172) for support
Предметные рубрики: ROOM-TEMPERATURE
CHROMIUM
FERROMAGNETISM
DIFFRACTION
COMPLEXES
Аннотация: Magnets derived from inorganic materials (e.g., oxides, rare-earth–based, and intermetallic compounds) are key components of modern technological applications. Despite considerable success in a broad range of applications, these inorganic magnets suffer several drawbacks, including energetically expensive fabrication, limited availability of certain constituent elements, high density, and poor scope for chemical tunability. A promising design strategy for next-generation magnets relies on the versatile coordination chemistry of abundant metal ions and inexpensive organic ligands. Following this approach, we report the general, simple, and efficient synthesis of lightweight, molecule-based magnets by postsynthetic reduction of preassembled coordination networks that incorporate chromium metal ions and pyrazine building blocks. The resulting metal-organic ferrimagnets feature critical temperatures up to 242°C and a 7500-oersted room-temperature coercivity.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Wang, Naizheng, Jiang, Xingxing, Molokeev M. S., Song, Gaomin, Guo, Shibin, Huang, Rongjin, Li, Laifeng, Wu, Yicheng, Lin, Zheshuai
Заглавие : Linear Zero Thermal Expansion in a Deep-Ultraviolet Transparent Crystal of BPO4 with Cristobalite-like Structure
Коллективы : National Scientific Foundations of China [51872297, 51702330, 51802321, 51890864]; Fujian Institute of Innovation [FJCXY18010201]; Youth Innovation Promotion Association in CAS [2017035]
Место публикации : Cryst. Growth Des. - 2019. - Vol. 19, Is. 6. - P.3109-3112. - ISSN 1528-7483, DOI 10.1021/acs.cgd.9b00361. - ISSN 1528-7505(eISSN)
Примечания : Cited References: 32. - This work was supported by the National Scientific Foundations of China (Grants 51872297, 51702330, 51802321 and 51890864) and Fujian Institute of Innovation (FJCXY18010201) in CAS, and the Youth Innovation Promotion Association in CAS (outstanding member for Z.L. and Grant 2017035 for X.J.).
Предметные рубрики: PHASE-TRANSITION
DIFFRACTION
QUARTZ
Аннотация: We report the discovery of the zero thermal expansion (ZTE) effect in BPO4, a famous deep-ultraviolet (DUV) optical material with cristobalite-like structure. It is revealed that BPO4 has a linear ZTE coefficient of -0.16(5) MK-1 along the c-axis as temperature increases from 13 to 300 K, which originates from the subtle counterbalance between the rotation-induced expansion and contraction effects among BO4 and PO4 groups. BPO4 is a unique DUV cristobalite-like material exhibiting the linear ZTE behavior.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Pogorel'tsev E. I., Mel'nikova S. V., Kartashev A. V., Gorev M. V., Flerov I. N., Laptash N. M.
Заглавие : Thermal, optical, and dielectric properties of Fluoride Rb2TaF7
Коллективы : Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Region Science and Technology Support Fund [16-42-243001]
Место публикации : Phys. Solid State: MAIK Nauka-Interperiodica / Springer, 2017. - Vol. 59, Is. 5. - P.986-991. - ISSN 1063-7834, DOI 10.1134/S1063783417050250. - ISSN 1090-6460(eISSN)
Примечания : Cited References:21. - The reported study was funded by the Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Region Science and Technology Support Fund to the research project no. 16-42-243001.
Предметные рубрики: PHASE-TRANSITIONS
X-RAY
DISORDER
NMR
DIFFRACTION
OXYFLUORIDE
Аннотация: The thermal, optical, and dielectric properties of fluoride Rb2TaF7 were investigated. It was observed that the variation in chemical pressure in fluorides A2+TaF7 caused by the cation substitution of rubidium for ammonium does not affect the ferroelastic nature of structural distortions, but leads to stabilization of the high- and low-temperature phases and enhancement of birefringence. The entropy of the phase transition P4/nmm ↔ Cmma is typical of the shift transformations, which is consistent with a model of the initial and distorted phase structures. The anisotropy of chemical pressure causes the change of signs of the anomalous strain and baric coefficient dT/dp of Rb2TaF7 as compared with the values for its ammonium analog.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aplesnin S. S., Udod L. V., Sitnikov M. N., Molokeev M. S., Tarasova L. S., Yanushkevich K. I.
Заглавие : Magnetic, dielectric, and transport properties of bismuth pyrostannate Bi2(Sn0.9Mn0.1)2O7
Коллективы : Russian Foundation for Basic Researchers; Government of the Krasnoyarsk Region; Krasnoyarsk regional Foundation for Support of Scientific and Scientific-Engineering activity [18-52-00045 Bel_a]
Место публикации : Phys. Solid State. - 2017. - Vol. 59, Is. 11. - P.2268-2273. - ISSN 1063-7834, DOI 10.1134/S1063783417110038. - ISSN 1090-6460(eISSN)
Примечания : Cited References:20. - This work was supported by the Russian Foundation for Basic Researchers, the Government of the Krasnoyarsk Region, the Krasnoyarsk regional Foundation for Support of Scientific and Scientific-Engineering activity in the framework of the scientific projects no. 18-52-00045 Bel_a.
Предметные рубрики: BI2SN2O7
POLYMORPHISM
DIFFRACTION
Аннотация: The effect of replacing manganese ions on the structural, dielectric, transport, and magnetic properties of Bi2(Sn0.9Mn0.1)2O7 has been studied and the correlation between them has been determined. The change in the type of thermal processes and the thermopower sign upon polymorphous transitions were detected by differential scanning calorimetry. The paramagnetic Curie temperature and the antiferromagnetic interaction were determined in the martensite and austenite phases. The type of current carriers has been established.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Vereshchagin S. N.
Заглавие : Crystal structure and some properties of europium(III) Catena-{tris(1,3-diethyl-2-thiobarbiturate)}
Место публикации : J. Struct. Chem.: MAIK Nauka-Interperiodica / Springer, 2016. - Vol. 57, Is. 1. - P.167-174. - ISSN 00224766 (ISSN), DOI 10.1134/S0022476616010200
Примечания : Cited References: 25. - The work was supported within the State Contract of the Ministry of Education and Science of the Russian Federation for research in the Siberian Federal University in 2015.
Предметные рубрики: 1,3-diethyl-2-thiobarbituric acid
Hydrogen-bond
Diffraction
Series
Ключевые слова (''Своб.индексиров.''): crystal structure--complex--europium(iii)--1,3-diethyl-2-thiobarbituric acid--thermal analysis--ir spectroscopy--photoluminescence
Аннотация: The [Eu(HDTBA)3] n complex (I), HDTBA is 1,3-diethyl-2-thiobarbituric acid (C8H12N2O2S) is synthesized and its structure is determined by X-ray crystallography. The crystals of I are triclinic: a = 11.0205(2) Å, b = 11.8811(3) Å, c = 12.7312(2) Å, α = 100.933(1)°, β = 109.704(1)°, γ = 101.161(1)°, V = 1479.88(5) Å3, space group P-1, Z = 2. Each of three independent DETBA- ions is a bridging μ2-O,O′-coordinated ligand. The coordination polyhedron of Eu(III) is a distorted octahedron. Bridging DETBA- organize the octahedra into an infinite two-dimensional layer. The structure contains intramolecular hydrogen bonds but intermolecular hydrogen bonds and the π-π interaction are absent. The results of IR spectroscopy and photoluminescence agree with the single crystal X-ray diffraction data. The main product of the thermal decomposition of I at 900°C is oxysulfate Eu2O2SO4. © 2016 Pleiades Publishing, Ltd.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aplesnin S. S., Udod L. V., Sitnikov M. N., Shestakov N. P.
Заглавие : Bi2(Sn0.95Cr0.05)2O7: Structure, IR spectra, and dielectric properties
Место публикации : Ceram. Int.: Elsevier, 2016. - Vol. 42, Is. 4. - P.5177-5183. - ISSN 02728842 (ISSN), DOI 10.1016/j.ceramint.2015.12.040
Примечания : Cited References: 45. - This work was supported by the Russian Foundation for Basic Research Projects no. 15-42-04099 r_siberia_a, Siberian Branch of Science and NAS of Belarus “Electronic and magnetic phase transitions in materials with magnetoelectric affect” and government work no. 114090470016.
Предметные рубрики: BISMUTH PYROSTANNATE
PYROCHLORE STRUCTURE
MAGNETIC-PROPERTIES
PARTIAL OXIDATION
HIGH-TEMPERATURE
X-RAY
Bi2Sn2O7
SUBSTITUTION
CATALYSTS
DIFFRACTION
Ключевые слова (''Своб.индексиров.''): bismuth pyrostannate--infrared absorption spectra--structural transition--permittivity--debye model
Аннотация: Infrared absorption spectra of the bismuth pyrostannate Bi2(Sn0.95Cr0.05)2O7 were investigated in the frequency range 350-1100 cm-1 at temperatures of 110-525 K. Four frequency regions with split absorption lines are distinguished. Softening of frequencies at the structural transitions was observed. The maxima of permittivity measured in the frequency range 1-200 kHz at temperatures 100-400 K were determined. It was found that the magnetic susceptibility changes its sign in the low-temperature region. The correlation between anomalies in the magnetic susceptibility, permittivity, and absorption line intensity was established. Softening of frequencies is explained by the variation in the coefficient of thermal expansion of the lattice. The temperature behavior of permittivity is described using the Debye model. © 2015 Elsevier Ltd and Techna Group S.r.l.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Lesnikov M. K., Atuchin V. V.
Заглавие : First outer-sphere 1,3-diethyl-2-thiobarbituric compounds [M(H2O)6](1,3-diethyl-2-thiobarbiturate)2·2H2O (M = Co2+, Ni2+): Crystal structure, spectroscopic and thermal properties
Место публикации : Chem. Phys. Lett.: Elsevier, 2016. - Vol. 653. - P.54-59. - ISSN 00092614 (ISSN), DOI 10.1016/j.cplett.2016.04.059
Примечания : Cited References: 50. - The study was carried out within the public task of the Ministry of Education and Science of the Russian Federation for research engineering of the Siberian Federal University in 2015-2016. V.V. A. is grateful to the Ministry of Education and Science of the Russian Federation for the financial support of the investigation. X-ray data were obtained with use the analytical equipment of Krasnoyarsk Center of collective use of SB RAS.
Предметные рубрики: Thiobarbituric acid complexes
Transition-metal-complexes; 2-thiobarbituric acid; hydrogen-bond
2-thiobarbituric acid
Hydrogen-bond
Chemistry
Transformation
Diffraction
Ligand
Series
Copper
Ключевые слова (''Своб.индексиров.''): 1,3-diethyl-2-thiobarbituric acid--nickel(ii)--cobalt(ii)--coordination compound--x-ray diffraction--infrared spectroscopy--thermal analysis
Аннотация: Two new d-element compounds, [Co(H2O)6](Detba)2·2H2O (1) and [Ni(H2O)6](Detba)2·2H2O (2) (HDetba - 1,3-diethyl-2-thiobarbituric acid) were synthesized and characterized by single-crystal and powder X-ray diffraction analysis, TG-DSC and FT-IR. Structural analysis revealed that (1) and (2) are discrete structures, in which M2+ ion (M = Co, Ni) is six-coordinated by water molecules and it forms an octahedron. The outer-sphere Detba- ions and H2O molecules participate in O-H?(O/S) intermolecular hydrogen bonds which form the 2D layer. Thermal decomposition includes the stage of dehydration and the following stage of oxidation of Detba- with a release of CO2, SO2, H2O, NH3 and isocyanate gases. © 2016 Elsevier B.V. All rights reserved.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Samoilo A. S., Atuchin V. V.
Заглавие : Influence of alkyl substituents in 1,3-diethyl-2-thiobarbituric acid on the coordination environment in M(H2O)2(1,3-diethyl-2-thiobarbiturate)2 M = Ca2+, Sr2+
Место публикации : J. Coord. Chem.: Taylor & Francis, 2016. - Vol. 69, Is. 6. - P.957-965. - ISSN 00958972 (ISSN), DOI 10.1080/00958972.2016.1149168
Примечания : Cited References: 42. - The study was carried out within the public task of the Ministry of Education and Science of the Russian Federation for research engineering of the Siberian Federal University in 2015-2016. V.V.A. is grateful to the Ministry of Education and Science of the Russian Federation for the financial support of the investigation.
Предметные рубрики: CRYSTAL-STRUCTURE
2-THIOBARBITURIC ACID
STRUCTURAL-CHARACTERIZATION
THIOBARBITURIC ACID
THERMAL-PROPERTIES
HYDROGEN-BOND
COMPLEXES
DIFFRACTION
NETWORKS
POLYMERS
Ключевые слова (''Своб.индексиров.''): 1,3-diethyl-2-thiobarbituric acid--alkaline earth metals--coordination compound--x-ray diffraction--thermal analysis
Аннотация: Two new isostructural complexes, [Ca(H2O)2(μ2-Detba-O,O′)2]n (1) and [Sr(H2O)2(μ2-Detba-O,O′)2]n (2) (HDetba = 1,3-diethyl-2-thiobarbituric acid), were synthesized and characterized by single-crystal and powder X-ray diffraction analysis, TG-DSC, FT-IR, and emission spectroscopy. The single-crystal X-ray diffraction data revealed that 1 and 2 are polymeric where M2+ (M = Ca, Sr) is a six-coordinate octahedral binding four Detba− ions and two water molecules. The octahedra are linked through bridging Detba− ions forming a 2-D layer. Two intermolecular hydrogen bonds O–H…S in the crystal form a 3-D net. The comparison of M(Detba)2 and M(Htba)2 (H2tba = 2-thiobarbituric acid) structures showed that the coordination number of metals in M(Detba)2 does not exceed six and there are no π–π interactions, unlike compounds with Htba−; Detba− ions are only bridges in HDetba coordination compounds. Thermal decomposition of 1 and 2 includes dehydration, which mainly ends at 200 °C, and organic ligand oxidation at 300–350 °C with a release of CO2, SO2, H2O, NH3, and isocyanate. Upon excitation at 220 nm, 1 and 2 exhibit an intense emission maximum at 557 nm.
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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Sterkhova I. V., Goryunov Y. V., Atuchin V. V.
Заглавие : New class of bicyclic compounds derived from thiobarbituric acid with representative compound 1,3-diethyl-7-hydroxy-5,5,7-trimethyl-2-thioxo-1,2,3,5,6,7-hexahydro-4H-pyrano[2,3-d]pyrimidin-4-one. Preparation, crystal structure, mass spectrometry and IR spectroscopy
Место публикации : J. Mol. Struct.: Elsevier, 2015. - Vol. 1102. - P.101-107. - ISSN 0022-2860, DOI 10.1016/j.molstruc.2015.08.046
Примечания : Cited References: 40. - The work was carried out within the public task of the Ministry of Education and Science of the Russian Federation for research engineering of the Siberian Federal University in 2015 (Contract 3049). V.V.A. is grateful to the Ministry of Education and Science of the Russian Federation for the financial support of the investigation (Contract 14.607.21.0106). The authors also thank SFU CEJU for the technical support
Предметные рубрики: 1,3-diethyl-2-thiobarbituric acid
Crystal-structure
2-thiobarbituric acid
Barbituric-acid
Hydrogen-bond
Derivatives
Diffraction
Equilibria
Inhibitors
Series
Ключевые слова (''Своб.индексиров.''): bicyclic compounds--thiobarbiturates--heterocycles--x-ray diffraction--ir spectroscopy--theoretical calculations
Аннотация: The colorless crystals of 1,3-diethyl-7-hydroxy-5,5,7-trimethyl-2-thioxo-1,2,3,5,6,7-hexahydro-4H-pyrano[2,3-d]pyrimidin-4-one (1) have been crystallized from the solution containing 1,3-diethyl-2-thiobarbituric acid (HDETBA) and equal volumes of concentrated HCl and acetone A possible stoichiometric reaction mechanism has been suggested. The crystal structure of 1 has been determined by X-ray single crystal analysis. The phase purity of the precipitate has been verified by powder X-ray diffraction analysis. Compound 1 crystallizes in the orthorhombic structure, space group P212121, with cell parameters a = 9.7454(4), b = 11.2225(4), c = 13.9171(5) Å, Z = 4, V = 1522.1(1) Å3. The molecules of 1 contain the bicyclic ring constructions new in thiobarbiturates. The molecules of 1 are linked by O-H...O hydrogen bonds to infinite molecule chains. The results of mass spectrometric analysis, theoretical studies and IR spectroscopy confirm the structure of 1. Using the PASS software, the general pharmacological potential of 1 was analyzed.
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhang H., Yu T., Chen Z., Nelson C. S., Bezmaternykh L. N., Abeykoon A. M. M., Tyson T. A.
Заглавие : Probing magnetostructural correlations in multiferroic HoAl3(BO3)4
Место публикации : Phys. Rev. B: American Physical Society, 2015. - Vol. 92, Is. 10. - Ст.104108. - ISSN 1098, DOI 10.1103/PhysRevB.92.104108. - ISSN 1550235X(eISSN)
Примечания : Cited References:97. - This work is supported by the U.S.Department of Energy Grant No. DE-FG02-07ER46402. Synchrotron powder x-ray diffraction and x-ray absorption data acquisition were performed at Brookhaven National Laboratory's National Synchrotron Light Source (NSLS). Use of the NSLS was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886. The Physical Properties Measurement System used in the heat capacity measurements was acquired under National Science Foundation Major Research Instrumentation Grant No. DMR-0923032 (American Recovery and Reinvestment Act award). This research used resources of the National Energy Research Scientific Computing Center, a U.S. Department of Energy Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.
Предметные рубрики: PAIR DISTRIBUTION FUNCTION
TOTAL-ENERGY CALCULATIONS
WAVE BASIS-SET
FERROELECTRIC POLARIZATION
DEBYE TEMPERATURES
SINGLE-CRYSTALS
HOFE3(BO3)4
GDFE3(BO3)4
DIFFRACTION
FEATURES
Аннотация: The system HoAl3(BO3)(4) has recently been found to exhibit a large magnetoelectric effect. To understand the mechanism, macroscopic and atomic level properties of HoAl3(BO3)(4) were explored by temperature and magnetic field dependent heat capacity measurements, pressure and temperature dependent x-ray diffraction measurements, as well as temperature and magnetic field dependent x-ray absorption fine structure measurements. The experimental work was complemented by density functional theory calculations. An anomalous change in the structure is found in the temperature range where large magnetoelectric effects occur. No significant structural change or distortion of the HoO6 polyhedra is seen to occur with magnetic field. However, the magnetic field dependent structural measurements reveal enhanced correlation between neighboring HoO6 polyhedra. This observed response is seen to saturate near 3 T. A qualitative atomic level description of the mechanism behind the large electric polarization induced by magnetic fields in the general class of RAl3(BO3)(4) systems (R = rare earth) is developed.
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Vereshchagin, Sergey N., Sterkhova I. V., Atuchin V. V.
Заглавие : The cis-trans isomer transformation, spectroscopic and thermal properties of Li, Na, K 1,3-diethyl-2-thiobarbiturate complexes
Коллективы : Ministry of Education and Science of the Russian Federation
Место публикации : Polyhedron: PERGAMON-ELSEVIER SCIENCE LTD, 2015. - Vol. 85. - P.493-498. - ISSN 0277-5387, DOI 10.1016/j.poly.2014.09.011
Примечания : Cited References:42. - The study has been carried out within the public task of the Ministry ofEducation and Science of the Russian Federation for research engineeringat the Siberian Federal University in 2014. V.V.A. is partly supportedby the Ministry of Education and Science of the Russian Federation.
Предметные рубрики: CRYSTAL-STRUCTURE
2-THIOBARBITURIC ACID
STRUCTURAL-CHARACTERIZATION
HYDROGEN-BOND
DIFFRACTION
THIOBARBITURATE
CHEMISTRY
NETWORKS
SPECTRA
SERIES
Ключевые слова (''Своб.индексиров.''): 1,3-diethyl-2-thiobarbituric acid--alkali ions--x-ray diffraction--infrared spectroscopy--thermal analysis
Аннотация: Three new complexes of 1,3-diethyl-2-thiobarbituric acid (C8H11N2O2S, HDETBA) with Li+, Na+, K+ alkali ions were synthesized. The complexes have been prepared by neutralization of 1,3-diethyl-2-thiobarbituric acid with the corresponding metal hydroxide in aqueous solution. The colorless crystals have been investigated using X-ray single crystal and powder techniques and characterized by differential scanning calorimetry, thermogravimetry and infrared spectroscopy. The compounds of MDETBA with M = Li and M = Na crystallize in the monoclinic lattice with a = 10.678(1) Å, b = 7.2687(9) Å, c = 13.202(2) Å, β = 108.841(2)°, Z = 4, V = 969.8(2) Å3, S.G. P21/n and a = 10.534(2) Å, b = 7.604(1) Å, c = 14.186(1) Å, β = 108.964(4)°, Z = 4, V = 1074.6(3) Å3, S.G. P21/n, respectively. Сompound KDETBA crystallizes in the orthorhombic lattice with a = 4.2541(6) Å, b = 14.739(2) Å, c = 16.635(3) Å, Z = 4, V = 1043.1(3) Å3, S.G. P212121. In Li(I) and Na(I) complexes, the DETBA− ion is in cis-configuration and, in the K(I) complex, this ion is in trans-configuration. The reason for the transformation from cis- to trans-configuration has been rationalized.
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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Troyanchuk I. O., Bushinsky M. V., Sikolenko V., Efimov V., Volkov N. V., Tobbens D. M., Ritter C., Raveau B.
Заглавие : Ferromagnetism in single-valent manganites
Место публикации : J. Alloys Compd.: Elsevier Science, 2015. - Vol. 619. - P.719-725. - ISSN 0925-8388, DOI 10.1016/j.jallcom.2014.08.236. - ISSN 1873-4669
Примечания : Cited References: 46. - The authors would like to thank J.B. Goodenough for the fruitful discussion. This work has been supported by Belarusian Republican Foundation for Fundamental Research (Grant F14R-040).
Предметные рубрики: PHASE-SEPARATION
DOPED MANGANITES
DOUBLE EXCHANGE
DIFFRACTION
OXIDES
NMR
Ключевые слова (''Своб.индексиров.''): magnetically ordered materials--solid state reactions--exchange and superexchange--magnetic measurements--neutron diffraction
Аннотация: Structural and magnetization measurements have been performed on the La0.7Sr0.3Mn0.85 Nb 0.15 - x 5 + Mg x 2 + O3 stoichiometric compounds. With rise of the Mg2+ content the formal oxidation state manganese increases from +3 ( x = 0 ) up to +3.55 ( x = 0.15 ) . The compositions with 0 ⩽ x ≤ 0.08 undergo a structural transition from rhombohedral to orthorhombic symmetry below room temperature whereas x = 0.1 and x = 0.15 compounds are rhombohedral down to 2 K. The structural parameters evidence that the orthorhombic phase is not long-range orbitally ordered and that the structural transition is associated with a steric effect. The Mg-free compound is ferromagnetic with the Curie point of around 150 K and a magnetic moment of 3.1 μ B /Mn. The substitution of Nb5+ with Mg2+ leads to a gradual weakening of the ferromagnetic component while in the x = 0.15 compound A-type antiferromagnetic short-range order is stabilized in spite of macroscopic R 3 ¯ c symmetry. All the compositions show insulating behavior. It is suggested that ferromagnetism is originated from superexchange interactions via oxygen. Covalence enhances the positive part of the superexchange interactions whereas structural disorder induced by Nb5+ and Mg2+ ions leads to suppression of ferromagnetism.
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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Golovneva I. I.
Заглавие : The crystal structure of lead(II) 1,3-diethyl-2-thiobarbiturate
Место публикации : Russ. J. Coord. Chem.: MAIK Nauka-Interperiodica / Springer, 2015. - Vol. 41, Is. 5. - P.300-304. - ISSN 1070, DOI 10.1134/S1070328415050012. - ISSN 16083318(eISSN)
Примечания : Cited References:25
Предметные рубрики: HYDROGEN-BOND
COMPLEXES
ACID
2-THIOBARBITURATE
DIFFRACTION
SERIES
Аннотация: The complex [Pb2(DETBA)4] n (I), where HDETBA is 1,3-diethyl-2-thiobarbituric acid (C8H12N2O2S), was obtained and structurally characterized by X-ray diffraction (CIF file CCDC no. 1031501). The crystals of complex I are trigonal: a = 12.9503(3), c = 32.077(1) Å, V = 4658.9(3) Å3, space group R3¯ , Z = 9. One of the crystallographically independent lead ions, Pb(1)2+, is coordinated in an octahedral fashion by six DETBA− ions through the O atoms. The other ion, Pb(2)2+, is coordinated to six DETBA− ions through three O atoms and three S atoms making up a trigonal prism. The polyhedra Pb(1)O6 and Pb(2)O6 are united through bridging DETBA− ions into infinite layers. The ligands are linked by neither intermolecular hydrogen bonds nor π-π interactions.
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16.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ivantsov R. D., Edelman I. S., Zharkov S. M., Velikanov D. A., Petrov D. A., Ovchinnikov S. G., Lin C.-R., Li O., Tseng Y.-T.
Заглавие : Effects of processing parameters on the morphology, structure, and magnetic properties of Cu1-xFexCr2Se4 nanoparticles synthesized with chemical methods
Место публикации : J. Alloys Compd.: Elsevier, 2015. - Vol. 650. - P.887-895. - ISSN 0925-8388, DOI 10.1016/j.jallcom.2015.08.017
Примечания : Cited References: 36. - The paper was partially supported by the Russian Foundation for Basic Research (grant #14-02-01211), by the President of Russia (grant #NSh-2886.2014.2), and by the Ministry of Education and Science of the Russian Federation (grant #2014/71/1763 in the framework of the state assignment for the Siberian Federal University for 2014-2016). We also thank the Ministry of Science and Technology of Taiwan and the Siberian Branch of RAS (MOST 102-2112-M-153 -002 -MY3) for financial support.
Предметные рубрики: CuCr2Se4 SINGLE-CRYSTALS
TRANSPORT-PROPERTIES
CHROMIUM SPINELS
NANOSTRUCTURES
DIFFRACTION
Li
Ключевые слова (''Своб.индексиров.''): copper selenide--magnetic nanoparticles--visible magnetic circular dichroism
Аннотация: Cu1-xFexCr2Se4 nanoparticles with x = 0, 0.2, and 0.4 were synthesized via thermal decomposition of metal nitrate or chloride salts and selenium powder using different precursor compositions and processing details. Single crystalline nano-belts or nano-rods coexist in the synthesized powder samples with hexagon-shaped plates in dependence on the precursor composition. The belts gathered into conglomerates forming "hierarchical" particles. Visible magnetic circular dichroism (MCD) of Cu1-xFexCr2Se4 nanoparticles embedded into a transparent matrix was investigated for the first time. The similarity of the MCD spectra of all samples showed the similarity of the nanoparticles electronic structure independent of their morphology. Basing on the MCD spectral maxima characteristics, electron transitions from the ground to the excited states were identified with the help of the conventional band theory and the multi-electron approach. © 2015 Elsevier B.V.
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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Molokeev M. S., Golovnev N. N., Vereshchagin S. N., Atuchin V. V.
Заглавие : Crystal structure, spectroscopic and thermal properties of the coordination compounds M(1,3-diethyl-2-thiobarbiturate) M = Rb+, Cs+, Tl+ and NH4+
Место публикации : Polyhedron: Elsevier, 2015. - Vol. 98. - P.113-119. - ISSN 0277-5387, DOI 10.1016/j.poly.2015.05.048
Примечания : Cited References: 43. - The study was carried out within the public task of the Ministry of Education and Science of the Russian Federation for research engineering of the Siberian Federal University in 2015. V.V.A. is grateful to the Ministry of Education and Science of the Russian Federation for financial support of the investigation.
Предметные рубрики: 2-THIOBARBITURIC ACID
THIOBARBITURIC ACID
1,3-DIETHYL-2-THIOBARBITURIC ACID
HYDROGEN-BOND
COMPLEXES
DIFFRACTION
CHEMISTRY
NETWORKS
LIGAND
SERIES
Ключевые слова (''Своб.индексиров.''): 1,3-diethyl-2-thiobarbituric acid--alkali ion thallium(i) and ammonium cations--coordination compounds--thermal analysis--x-ray diffraction
Аннотация: Four new compounds of 1,3-diethyl-2-thiobarbituric acid (C8H11N2O2S, Hdetba) with Rb+, Cs+, Tl+ and NH4+ ions were prepared by Hdetba neutralization with the metal carbonates or ammonium hydroxide in aqueous solution. The colorless crystals have been investigated using X-ray diffraction techniques, differential scanning calorimetry, thermogravimetry and infrared spectroscopy. The coordination compounds of MDetba with M = Rb, Cs and Tl crystallize in the orthorhombic space group P212121, but compound NH4Detba crystallizes in the triclinic space group P1¯. The MDetba structures were compared at the molecular and supramolecular levels. The Detba- ion in the NH4+ compound forms conformer (A) with two diethyl groups on one side of the ion ring, whereas the Detba- ion in the Rb(I), Cs(I) and Tl(I) compounds forms conformer (B) with two diethyl groups on different sides of the ring. The results of IR spectroscopy and thermal analysis are consistent with the X-ray data. © 2015 Elsevier Ltd.
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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Litasov K. D., Shatskiy A. F., Ovchinnikov S. G., Popov Z. I., Ponomarev D. S., Ohtani E.
Заглавие : Phase transformations of Fe3N-Fe4N iron nitrides at pressures up to 30 GPa studied by in situ X-ray diffractometry
Коллективы : Ministry of Education and Science of the Russian Federation [14.B37.21.1261, 14.B25.31.0032]; Siberian Branch, Russian Academy of Sciences [97]
Место публикации : JETP Letters. - 2014. - Vol. 98, Is. 12. - P.805-808. - ISSN 0021-3640, DOI 10.1134/S0021364013250140. - ISSN 1090-6487
Примечания : Cited References: 23. - This work was supported by the Ministry of Education and Science of the Russian Federation (project nos. 14.B37.21.1261 and 14.B25.31.0032) and, in part, by the Siberian Branch, Russian Academy of Sciences (integration project no. 97 for 2012-2014). The experiments were performed in cooperation between the Sobolev Institute of Geology and Mineralogy, Siberian Branch, Russian Academy of Sciences, and Tohoku University (Global Center of Excellence program "Advanced Science and Technology Center for the Dynamic Earth").
Предметные рубрики: EQUATION-OF-STATE
MAGNETIC-PROPERTIES
EPSILON-Fe3N1+X
1ST-PRINCIPLES
DIFFRACTION
GAMMA-Fe4N
TRANSITION
Fe4N
Аннотация: The parameters of the equation of state of the stable epsilon-Fe3Nx (where x = 0.8) nitride in the Fe-N system have been determined at pressures up to 30 GPa and temperatures up to 1273 K. The parameters V-0 = 81.48(2) angstrom(3), K-T = 162(3) GPa, K-T = 4.0 = 1.66(2), gamma(0) = 555 K, and q = 1 have been determined for epsilon-Fe3N0.8 by the approximation of the P V T data with the Vinet equation of state and the thermal parameters within the formalism. No anomalous change in the volume of the cell owing to possible magnetic transitions has been revealed. The instability of Fe4N at high pressures and Fe3N in the presence of a deficit of nitrogen in the system has been established. The stable phase in the temperature range of 300-673 K and the pressure range of 20-30 GPa is epsilon-Fe3N rather than epsilon-Fe3N0.8.
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19.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gorev M. V., Bondarev V. S., Raevskaya S. I., Ivliev M. P., Raevskii I. P., Flerov I. N.
Заглавие : Studies of the heat capacity and thermal expansion of the Na0.95K0.05NbO3 solid solution
Коллективы : Council on Grants from the President of the Russian Federation for Support of Leading Scientific Schools of the Russian Federation [NSh-4828.2012.2]; Russian Foundation for Basic Research [12-02-31799 mol_a]
Место публикации : Phys. Solid State: MAIK Nauka-Interperiodica / Springer, 2014. - Vol. 56, Is. 2. - P.367-372. - ISSN 1063-7834, DOI 10.1134/S1063783414020115. - ISSN 1090-6460
Примечания : Cited References: 27. - This study was supported by the Council on Grants from the President of the Russian Federation for Support of Leading Scientific Schools of the Russian Federation (grant no. NSh-4828.2012.2) and the Russian Foundation for Basic Research (project no. 12-02-31799 mol_a).
Предметные рубрики: SODIUM NIOBATE
PHASE-TRANSITIONS
TEMPERATURE-RANGE
SINGLE-CRYSTALS
KNBO3
FERROELECTRICS
DIFFRACTION
OCTAHEDRA
Аннотация: The heat capacity and thermal expansion of ceramic samples of the Na0.95K0.05NbO3 solid solution have been investigated over a wide temperature range of 100-750 K. The observed anomalies in the heat capacity and thermal expansion at T (4) = 297 K, T (3) = 535 K, T (2) = 665 K, and T (1) a parts per thousand 710 K correspond to the sequences of phase transitions N - Q - G - S - T1. It has been shown that, as a result of the phase transitions, the unit cell volume at T (4) and T (2) decreases, and at T (3) and T (1), increases with increasing temperature. The directions of the shift of the phase transition temperatures induced by hydrostatic pressure have been determined. It has been established that all structural transformations are accompanied by relatively small variations in the entropy. Different mechanisms of the structural distortions have been discussed.
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Mel'nikova S. V., Pogoreltsev E. I., Flerov I. N., Laptash N. M.
Заглавие : Unusual sequence of phase transitions in (NH4)3TiF7 detected by optic and calorimetric studies
Коллективы : Russian Foundation for Basic Research [12-02-00056]; Council on Grants from the President of the Russian Federation for the Support of Leading Scientific Schools of the Russian Federation [NSh-924.2014.2]
Место публикации : J. Fluor. Chem.: Elsevier Science, 2014. - Vol. 165. - P.14-19. - ISSN 0022-1139, DOI 10.1016/j.jfluchem.2014.05.016. - ISSN 1873-3328
Примечания : Cited References: 13. - This work was supported by Russian Foundation for Basic Research (Grant no. 12-02-00056), and the Council on Grants from the President of the Russian Federation for the Support of Leading Scientific Schools of the Russian Federation (Grant no. NSh-924.2014.2).
Предметные рубрики: CRYSTAL-STRUCTURE
DIFFRACTION
NH4F
Ключевые слова (''Своб.индексиров.''): cubic fluorides--phase transitions--crystal-optic--calorimetry
Аннотация: For the first time structural transformations were observed for one of the compounds belonging to the family of double salt fluorides A3MeF7 = A2MeF6·AF. Single crystals of (NH4)3TiF7 = (NH4)2TiF6·NH4F were grown by evaporation of the aqueous solution. Polarizing optical observations, heat capacity and birefringence Δn = (no − ne) measurements were performed in a wide temperature range 100–400 K. Two reversible, first order structural phase transitions were found to be followed by an unusual sequence of symmetry changes: cubic (G3) (T2↓ = 287.5 K; T2↑ = 291–310 K) ↔ P4/mnc (G2) (T1↓ = 358.5 K; T1↑ = 360 K) ↔ 4/m (G1). The twin structures observed were described assuming the existence of cubic parent phase G0 with P m 3 ¯ m symmetry.
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