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    Machine learning analysis and discovery of zero-dimensional ns2 metal halides toward enhanced photoluminescence quantum yield / M. S. Molokeev, B. B. Su, A. S. Aleksandrovsky [et al.] // Chem. Mat. - 2022. - Vol. 34, Is. 2. - P. 537-546, DOI 10.1021/acs.chemmater.1c02725. - Cited References: 66. - This work is supported by the National Natural Science Foundation of China (51961145101 and 51972118), International Cooperation Project of National Key Research and Development Program of China (2021YFE0105700), Guangzhou Science and Technology Project (202007020005), and the Local Innovative and Research Teams Project of Guangdong Pearl River Talents Program (2017BT01X137). This work is also funded by RFBR according to the research project no. 19-52-80003 . - ISSN 0897-4756. - ISSN 1520-5002
   Перевод заглавия: Машинное обучение и открытие нульмерных ns2 металлогалогенидов для увеличения квантового выхода фотолюминесценции

РУБ Chemistry, Physical + Materials Science, Multidisciplinary
Рубрики:
RANDOM FOREST
   CRYSTAL-STRUCTURE
   TIN BROMIDE
   CLASSIFICATION
Аннотация: The dependence of photoluminescence quantum yield (PLQY) on the crystal structure of existing zero-dimensional ns2 metal halides is analyzed with the help of principal component analysis and random forest methods. The primary role of the distance between metal ions in different compounds is revealed, and the influence of other structural features such as metal-halogen distance and the distortion of metal-halogen polyhedrons are quantified. Accordingly, the two previously unknown Sb3+-based zero-dimensional metal halides were synthesized to verify the obtained model. Experimental studies of the two compounds demonstrated good agreement with the predictions, and the PLQY of (C10H16N)2SbCl5 is found to be 96.5%. Via machine learning analysis, we demonstrate that concentration quenching is the main factor that determines PLQY for all s2 ion metal halides, which will accelerate the discovery of new luminescence metal halides.

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Держатели документа:
South China Univ Technol, State Key Lab Luminescent Mat & Devices, Guangdong Prov Key Lab Fiber Laser Mat & Appl Tec, Sch Mat Sci & Engn, Guangzhou 510641, Peoples R China.
RAS, KSC, SB, Lab Coherent Opt,Kirensky Inst Phys,Fed Res Ctr, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.
Kemerovo State Univ, Dept Res & Dev, Kemerovo 650000, Russia.

Доп.точки доступа:
Molokeev, M. S.; Молокеев, Максим Сергеевич; Su, Binbin; Aleksandrovsky, A. S.; Александровский, Александр Сергеевич; Golovnev, Nicolay N.; Plyaskin, M. E.; Пляскин, Михаил Е.; Xia, Zhiguo
}
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    Structural, thermal and electrical studies of thallium-scandium-hafnium(zirconium) molybdates / V. G. Grossman, M. S. Molokeev, J. G. Bazarova [et al.] // J. Solid State Chem. - 2022. - Vol. 307. - Ст. 122832, DOI 10.1016/j.jssc.2021.122832. - Cited References: 56. - The work was supported by Basic Project of BINM SB RAS N degrees 0273-2021-0008. Research was conducted using equipment of the CCU BINM SB RAS. Structural analysis of materials in this study was partly sup-ported by the Research Grant No. 075-15-2019-1886 from the Government of the Russian Federation . - ISSN 0022-4596. - ISSN 1095-726X
   Перевод заглавия: Структурные, термические и электрические исследования молибдатов таллия-скандия-гафния(циркония)

РУБ Chemistry, Inorganic & Nuclear + Chemistry, Physical
Рубрики:
POSITIVE ELECTRODE MATERIAL
CRYSTAL-STRUCTURE
IONIC-CONDUCTIVITY
Кл.слова (ненормированные):
Synthesis -- Scandium -- Thallium -- Molybdates -- Impedance spectroscopy -- Conducting material
Аннотация: Thallium scandium hafnium molybdate Tl5ScHf(MoO4)6 and thallium scandium zirconium molybdate Tl5ScZr(MoO4)6 crystallize in trigonal symmetry with the space group . The compounds are synthesized by sintering the finely powdered simple molybdates mixture in a muffle furnace at 723–823 K for 100 h. The crystal structures of Tl5ScHf(MoO4)6 and Tl5ScZr(MoO4)6 are obtained by Rietveld method. The following unit cell parameters are calculated for Tl5ScHf(MoO4)6: a = 10.62338 (5), c = 38.0579 (2) Å, V = 3719.64 (4) Å3, Z = 6 and for Tl5ScZr(MoO4)6: a = 10.63216 (7), c = 38.0716 (3) Å, V = 3727.14 (5) Å3, Z = 6. The conductivity of the Tl5ScHf(MoO4)6 and Tl5ScZr(MoO4)6 are measured between 293 and 860 K. The ionic conductivity of Tl5ScHf(MoO4)6 and Tl5ScZr(MoO4)6 molybdates are 8 × 10−4 S/cm and 8 × 10−3 S/cm (at 773 K); the activation energy of ionic transfer are 0.8 eV and 0.3 eV respectively.

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Держатели документа:
SB RAS, Baikal Inst Nat Management, Sakhyanovoy St 6, Ulan Ude 670047, Russia.
Acad Sci, Fed Res Ctr KSC, Kirensky Inst Phys, Siberian Branch, 50-38 Akademgorodok, Krasnoyarsk 660036, Russia.
Kemerovo State Univ, Res & Dev Dept, Kemerovo 650000, Russia.
Russian Acad Sci, Fed Sci Res Ctr Crystallog & Photon, Shubnikov Inst Crystallog, Moscow 119333, Russia.

Доп.точки доступа:
Grossman, Victoria G.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Bazarova, Jibzema G.; Bazarov, Bair G.; Sorokin, Nikolay, I; Basic Project of BINM SB RAS [0273-2021-0008]; Government of the Russian Federation [075-15-2019-1886]
}
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    Structural and magnetic alteration of Cu2GaBO5 forced by Mn3+ doping / E. Moshkina, E. Eremin, D. Velikanov [et al.] // J. Alloy. Compd. - 2022. - Vol. 902. - Ст. 163822, DOI 10.1016/j.jallcom.2022.163822. - Cited References: 43. - The study was supported by the Russian Science Foundation (Grant No. 21-72-00130) . The specific heat measurements were supported by the subsidy allocated to Kazan Federal University for the state assignment in the sphere of scientific activities (Project No.Journal of Alloys and Compounds 902 (2022) 163822 0671-2020-0 050) . The magnetic measurements, powder X-ray and EDX data were obtained using the analytical equipment of Krasnoyarsk Regional Center of Research Equipment of Federal Research Center "Krasnoyarsk Science Center SB RAS". The X-ray single-crystal experiment was done using the equipment of the Research and Education Centre "Molecular Design and Environmentally Safe Technologies" at NSU. The authors acknowl-edge Prof. Rushana Eremina and Dr. Tatyana Gavrilova for the valu-able discussion of the obtained results . - ISSN 0925-8388. - ISSN 1873-4669
   Перевод заглавия: Структурная и магнитная перестройка Cu2GaBO5, вызванная допированием Mn3+

РУБ Chemistry, Physical + Materials Science, Multidisciplinary + Metallurgy & Metallurgical
Рубрики:
CRYSTAL-STRUCTURE
SUSCEPTIBILITY
Кл.слова (ненормированные):
Ludwigites -- Flux growth -- Magnetic susceptibility -- Spin glass state
Аннотация: To study the gradual change of the structure and the magnetic state of the ludwigite Cu2GaBO5 upon Mn3+ doping, single crystals of Cu2Ga1−xMnxBO5 (x = 0.55, 0.7, 0.8) with the size up to 3 × 3 × 10 mm3 were grown using the flux technique. The phase homogeneity and crystal structure of the obtained compounds were investigated by the powder and single crystal X-ray diffraction. All the samples possessed the monoclinic-distorted ludwigite structure with the P21/c space group. The study of the actual Cu/Ga/Mn composition by the EDX (energy-dispersive X-ray spectroscopy) technique revealed the lower Mn content in all the samples and the refined formulas were Cu2Ga0.47Mn0.53BO5, Cu1.92Ga0.5Mn0.58BO5 and Cu2Ga0.32Mn0.68BO5, respectively. Despite the high manganese content, the concentration transition (from Cu2GaBO5 to Cu2MnBO5) and change of the monoclinic angle did not occur, but strong Me-O octahedra distortions exceeding those both in the parent ludwigites Cu2GaBO5 and Cu2MnBO5 were found. The study of the thermodynamic and magnetic properties revealed the low-temperature magnetic phase transition inherited from the parent Cu2GaBO5 in all the samples. However, the nature and ordering type for the compounds with different Mn content were different: there was a complex transformation of the magnetic state from the partially ordered AFM (antiferromagnetically) in Cu2Ga0.47Mn0.53BO5, through the spin glass state, to the combined spin glass/ordered state in Cu2Ga0.32Mn0.68BO5 with the appearance of magnetic anisotropy. The evident dependence of Tc (phase transition temperature) on the magnetic field was found as well as its decrease at the nonzero magnetic field in the samples with x = 0.53 and 0.68.

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Держатели документа:
Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
Siberian State Univ Sci & Technol, Krasnoyarsk 660037, Russia.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.
Far Eastern State Transport Univ, Dept Phys, Khabarovsk 680021, Russia.
Novosibirsk State Univ, Novosibirsk 630090, Russia.
Inst Geol & Mineral, Novosibirsk 630090, Russia.
Kazan Fed Univ, Inst Phys, Kazan 420008, Russia.
Russian Acad Sci, Fed Res Ctr, Krasnoyarsk Sci Ctr, Siberian Branch, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Moshkina, E. M.; Мошкина, Евгения Михайловна; Eremin, E. V.; Еремин, Евгений Владимирович; Velikanov, D. A.; Великанов, Дмитрий Анатольевич; Bovina, A. F.; Бовина, Ася Федоровна; Molokeev, M. S.; Молокеев, Максим Сергеевич; Seryotkin, Y.; Cherosov, M.; Batulin, R.; Nemtsev, I. V.; Немцев, Иван Васильевич; Bezmaternykh, L. N.; Безматерных, Леонард Николаевич; Russian Science FoundationRussian Science Foundation (RSF) [21-72-00130]; Kazan Federal University [0671-2020-0 050]
}
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Synthesis, structure, and properties of EuLnCuSe3 (Ln = Nd, Sm, Gd, Er) / O. V. Andreev, V. V. Atuchin, A. S. Aleksandrovsky [et al.] // Crystals. - 2022. - Vol. 12, Is. 1. - Ст. 17, DOI 10.3390/cryst12010017. - Cited References: 60. - The study was funded by the Ministry of Science and Higher Education of the Russian Ferderation (Projects AAAA-A21-121011390011-4 and AAAA-A19-119031890025-9), as well as the Government of the Tyumen Region (grant to non-profit organizations No. 2. 89-don, dated 7 December 2020) . - ISSN 2073-4352

РУБ Crystallography + Materials Science, Multidisciplinary
Рубрики:
RARE-EARTH
   CRYSTAL-STRUCTURE
   MAGNETIC-PROPERTIES
   CHALCOGENIDES
Кл.слова (ненормированные):
rare earth elements -- complex sulfides -- chalcogenides -- crystal structure -- magnetic properties
Аннотация: EuLnCuSe3 (Ln = Nd, Sm, Gd, Er), due to their complex composition, should be considered new materials with the ability to purposefully change the properties. Samples of the EuLnCuSe3 were prepared using Cu, rare earth metal, Se (99.99%) by the ampoule method. The samples were obtained by the crystallization from a melt and annealed at temperatures 1073 and 1273 K. The EuErCuSe3 crystal structure was established using the single-crystal particle. EuErCuSe3 crystallizes in the orthorhombic system, space group Cmcm, KCuZrS3 structure type, with cell parameters a = 4.0555 (3), b = 13.3570 (9), and c = 10.4602 (7) Å, V = 566.62 (6) Å3. In structure EuErCuSe3, erbium ions are coordinated by selenium ions in the octahedral polyhedron, copper ions are in the tetrahedral coordination, europium ions are between copper and erbium polyhedra layers and are coordinated by selenium ions as two-cap trigonal prisms. The optical band gap is 1.79 eV. At 4.7 K, a transition from the ferrimagnetic state to the paramagnetic state was detected in EuErCuSe3. At 85 and 293 K, the compound is in a paramagnetic state. According to XRPD data, EuLnCuSe3 (Ln = Nd, Sm, Gd) compounds have a Pnma orthorhombic space group of the Eu2CuS3 structure type. For EuSmCuSe3, a = 10.75704 (15) Å, b = 4.11120 (5) Å, c = 13.37778 (22) Å. In the series of EuLnCuSe3 compounds, the optical band gap increases 1.58 eV (Nd), 1.58 eV (Sm), 1.72 eV (Gd), 1.79 eV (Er), the microhardness of the 205 (Nd), 210 (Sm), 225 (Gd) 235 ± 4 HV (Er) phases increases, and the thermal stability of the phases increases significantly. According to the measurement data of differential scanning calorimetry, the EuNdCuSe3 decomposes, according to the solid-phase reaction T = 1296 K, ΔH = 8.2 ± 0.8 kJ/mol. EuSmCuSe3 melts incongruently T = 1449 K, ΔH = 18.8 ± 1.9 kJ/mol. For the EuGdCuSe3, two (Tα↔β = 1494 K, ΔHα↔β = 14.8 kJ/mol, Tβ↔γ = 1530 K, ΔHβ↔γ = 4.8 kJ/mol) and for EuErCuSe3 three polymorphic transitions (Tα↔β = 1561 K, ΔHα↔β = 30.3 kJ/mol, Tβ↔γ = 1579 K, ΔHβ↔γ = 4.4 kJ/mol, and Tγ↔δ = 1600 K, ΔHγ↔δ = 10.1 kJ/mol). The compounds melt incongruently at the temperature of 1588 K, ΔHmelt = 17.9 ± 1.8 kJ/mol and 1664 K, ΔHmelt = 25.6 ± 2.5 kJ/mol, respectively. Incongruent melting of the phases proceeds with the formation of a solid solution of EuSe and a liquid phase.

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Держатели документа:
Univ Tyumen, Inst Chem, Tyumen 625003, Russia.
RAS, Inst Semicond Phys, Lab Opt Mat & Struct, SB, Novosibirsk 630090, Russia.
Kemerovo State Univ, Res & Dev Dept, Kemerovo 650000, Russia.
Novosibirsk State Tech Univ, Dept Ind Machinery Design, Novosibirsk 630073, Russia.
RAS, KSC, Fed Res Ctr, Kirensky Inst Phys,SB, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Dept Photon & Laser Technol, Krasnoyarsk 660036, Russia.
Ind Univ Tyumen, Dept Gen & Special Chem, Tyumen 625000, Russia.
RAS, Boreskov Inst Catalysis, SB, Novosibirsk 630090, Russia.
Novosibirsk State Univ, Lab Mol Design & Ecol Safe Technol, Novosibirsk 630090, Russia.
RAS, Inst Solid State Chem, UB, Ekaterinburg 620990, Russia.

Доп.точки доступа:
Andreev, O. V.; Atuchin, V. V.; Aleksandrovsky, A. S.; Александровский, Александр Сергеевич; Denisenko, Y. G.; Zakharov, B. A.; Tyutyunnik, A. P.; Habibullayev, N. N.; Velikanov, D. A.; Великанов, Дмитрий Анатольевич; Ulybin, D. A.; Shpindyuk, D. D.; Ministry of Science and Higher Education of the Russian Ferderation [AAAA-A21-121011390011-4, AAAA-A19-119031890025-9]; Government of the Tyumen Region [2. 89-don]
}
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Electronic and magnetic states of Fe ions in Co2FeBO5 / Y. V. Knyazev, N. V. Kazak, V. S. Zhandun [et al.] // Dalton Trans. - 2021. - Vol. 50, Is. 28. - P. 9735-9745, DOI 10.1039/d1dt00125f. - Cited References: 41. - The authors acknowledge Prof. I. S. Lyubutin for helpful discussions and a critical reading of the manuscript. This research is funded by the Russian Foundation for Basic Research (project no. 20-02-00559 and 21-52-12033), the Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science (project no. 19-42-240016) and the President Council on Grants (project no. MK-2339.2020.2). The authors acknowledge financial support from the Spanish Ministry of Economy, Industry and Competitiveness (MINECO Grant No. MAT2017-83468-R and from the regional Government of Aragon (E12-20R RASMIA project) . - ISSN 1477-9226. - ISSN 1477-9234

РУБ Chemistry, Inorganic & Nuclear
Рубрики:
TOTAL-ENERGY CALCULATIONS
CRYSTAL-STRUCTURE
SINGLE-CRYSTALS
Аннотация: The ludwigite Co2FeBO5 has been studied experimentally using 57Fe Mössbauer spectroscopy and theoretically using DFT + GGA calculations. The room-temperature Mössbauer spectra are composed of four quadrupole doublets corresponding to the high-spin Fe3+ ions in octahedral oxygen coordination. All components undergo splitting below 117 K due to the magnetic hyperfine fields. The DFT + GGA calculations performed for three models of Fe ion distributions have revealed that the ground state corresponds to the “Fe4(HS)” model with the high-spin Fe3+ ions located at the M4 site and the high-spin Co2+ ions located at the M1, M2, and M3 sites. A ferrimagnetic ground state, with the Co and Fe magnetic moments being nearly parallel to the b-axis and a total magnetic moment of circa 1.1μB f.u.−1, was found. The other Fe distributions cause an increase in the local octahedral distortions and transformation of the spin state. The calculated quadrupole splitting values are in good agreement with the experimental values obtained by Mössbauer spectroscopy.

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Держатели документа:
RAS, SB, KSC, Kirensky Inst Phys,Fed Res Ctr, Krasnoyarsk 660036, Russia.
CSIC, Univ Zaragoza, Inst Nanociencia & Mat Aragon, Zaragoza 50009, Spain.
Dept Fis Mat Condensada, Zaragoza 50009, Spain.
Univ Zaragoza, Serv Medidas Fis, Zaragoza 50009, Spain.
Reshetnev Siberian State Univ Sci & Technol, Krasnoyarsk 660037, Russia.

Доп.точки доступа:
Knyazev, Yu. V.; Князев, Юрий Владимирович; Kazak, N. V.; Казак, Наталья Валерьевна; Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Bartolome, J.; Arauzo, A.; Belskaya, N. A.; Bayukov, O. A.; Баюков, Олег Артемьевич; Bezmaternykh, L. N.; Безматерных, Леонард Николаевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Russian Foundation for Basic ResearchRussian Foundation for Basic Research (RFBR) [20-02-00559, 21-52-12033]; Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science [19-42-240016]; President Council on Grants [MK-2339.2020.2]; Spanish Ministry of Economy, Industry and Competitiveness (MINECO) [MAT2017-83468-R]; regional Government of Aragon (RASMIA project) [E12-20R]
}
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Magnetic properties of nickel-titanium alloy during martensitic transformations under plastic and elastic deformation / L. I. Kveglis, F. M. Noskov, M. N. Volochaev [et al.] // Symmetry. - 2021. - Vol. 13, Is. 4. - Ст. 665, DOI 10.3390/sym13040665. - Cited References: 61 . - ISSN 2073-8994

РУБ Multidisciplinary Sciences
Рубрики:
NITI SHAPE-MEMORY
   CRYSTAL-STRUCTURE
   WAVE MECHANICS
   TRANSITIONS
Кл.слова (ненормированные):
titanium nickelide -- deformation -- martensitic transformation -- electron diffraction -- ferromagnetism -- clusters
Аннотация: This paper focuses on the processes of the occurrence of magnetization during structure formation in samples of Ni51Ti49 alloy under deformation conditions. The possibility of the existence of a phase with an FCC (face-centered cubic) lattice in titanium nickelide has been demonstrated by electron microscopy and electron diffraction. It has been discovered that the interplanar distances of BCC110 (body-centered cubic), FCC111, and HCP002 (hexagonal close packed) in the alloy under study have similar values, which indicates the possibility of their mutual polymorphic transformation. Based on the modular self-organization, a scheme of martensitic transformations in titanium nickelide from the B2 structure (BCC lattice) to the B19' structure (HCP lattice) through an intermediate phase with an FCC lattice is proposed. It is shown that lenticular crystals appear in the Ni51Ti49 alloy under tensile deformation until rupture, which is accompanied by the onset of ferromagnetism. The effect of magnetization in Ni51Ti49 samples when immersed in liquid nitrogen has been also discovered. In this case, the reason for the appearance and disappearance of magnetization can be associated with microdeformation processes caused by direct and reverse martensitic transitions that occur during cooling and heating of the samples.

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Держатели документа:
Siberian Fed Univ, Polytech Inst, Svobodny Ave 79, Krasnoyarsk 660041, Russia.
Amanjolov East Kazakhstan Univ, Phys Dept, 30th Guards Div Str 34, Ust Kamenogorsk 070002, Kazakhstan.
Russian Acad Sci, Kirensky Inst Phys, Siberian Div, Akad Gorodok 50, Akademgorodok 660036, Russia.
Tomsk State Univ, Natl Res, Lenin Ave 36, Tomsk 634050, Russia.
Univ Wroclaw, Fac Chem, 14 F Joliot Curie Str, PL-50383 Wroclaw, Poland.
Ind Univ Tyumen, Ctr Adv Res & Innovat, Volodarsky Str 38, Tyumen 625000, Russia.

Доп.точки доступа:
Kveglis, Ludmila I.; Noskov, Fedor M.; Volochaev, M. N.; Волочаев, Михаил Николаевич; Nyavro, Alexander V.; Filarowski, Aleksander
}
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Structure and thermodynamic properties of the DyGaTi2O7 and EuGaTi2O7 titanates / L. T. Denisova, M. S. Molokeev, Y. F. Kargin [et al.] // Inorg. Mater. - 2021. - Vol. 57, Is. 7. - P. 733-740, DOI 10.1134/S0020168521070050. - Cited References: 26. - This work was supported by the Russian Federation Ministry of Science and Higher Education as part of the state research target for the Siberian Federal University federal state autonomous educational institution of higher education, project no. FSRZ-2020-0013 . - ISSN 0020-1685. - ISSN 1608-3172

РУБ Materials Science, Multidisciplinary
Рубрики:
CRYSTAL-STRUCTURE
MAGNETIC-PROPERTIES
STATE
Кл.слова (ненормированные):
solid-state synthesis -- rare-earth titanates -- crystal structure -- high-temperature heat capacity -- thermodynamic properties
Аннотация: The DyGaTi2O7 and EuGaTi2O7 titanates have been prepared by solid-state reactions in a starting mixture of Dy2O3 (Eu2O3), Ga2O3, and TiO2 via firing in air at temperatures of 1273 and 1573 K, and their crystal structure has been studied by X-ray diffraction. Their high-temperature heat capacity (350-1000 K) has been determined by differential scanning calorimetry. The Cp(T) experimental data have been used to calculate the thermodynamic functions of the titanates.

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Публикация на русском языке Структура и термодинамические свойства титанатов DyGaTi2O7 и EuGaTi2O7 [Текст] / Л. Т. Денисова, М. С. Молокеев, Ю. Ф. Каргин [и др.] // Неорган. матер. - 2021. - Т. 57 № 7. - С. 768-775

Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia.
Russian Acad Sci, Fed Res Ctr, Siberian Branch, Kirensky Inst Phys,Krasnoyarsk Sci Ctr, Krasnoyarsk 660036, Russia.
Russian Acad Sci, Baikov Inst Met & Mat Sci, Moscow 119991, Russia.
Russian Acad Sci, Inst Met, Ural Branch, Ekaterinburg 620016, Russia.

Доп.точки доступа:
Denisova, L. T.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Kargin, Yu F.; Ryabov, V. V.; Chumilina, L. G.; Belousova, N., V; Denisov, V. M.; Russian Federation Ministry of Science and Higher Education [FSRZ-2020-0013]
}
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Magnetic properties of the DyMn2O5-Mn3O4 nanoparticle composite / G. S. Patrin, M. M. Mataev, M. R. Abdraimova [et al.] // Tech. Phys. - 2021. - Vol. 66, Is. 4. - P. 635-641, DOI 10.1134/S1063784221040137. - Cited References: 34. - This study was supported by the Ministry of Education and Science of the Republic of Kazakhstan (project no. 05130165) and within the framework of a state assignment of the Ministry of Science and Higher Education of the Russian Federation (theme no. FSRZ-2020-0011) in the framework of the Cooperation Agreement between Siberian Federal University, Kirensky Institute of Physics, and Kazakh National Women's Teacher Training University . - ISSN 1063-7842. - ISSN 1090-6525

РУБ Physics, Applied
Рубрики:
CRYSTAL-STRUCTURE
Аннотация: The magnetic and resonance properties of the DyMn2O5–Mn3O4 nanoparticle composite have been experimentally investigated. Two magnetic transitions at temperatures of T1 ≈ 65 K and T2 ≈ 230 K have been established; the T1 value differs from the temperatures of the transitions in the initial materials, which has been attributed to the interparticle interactions. Temperature T2 corresponds to the DyMnO3 impurity phase (1 at %). Three microwave absorption peaks have been observed in the magnetic resonance spectrum, which is explained within the model of a magnetically two-phase system. One resonance is attributed to Mn3O4, and the other two peaks are attributed to an ensemble of highly anisotropic DyMn2O5 particles with a random distribution of anisotropy axes.

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Публикация на русском языке Магнитные свойства композита частиц DyMn2O5–Mn3O4 [Текст] / Г. С. Патрин, М. М. Матаев, М. Р. Абдраймова [и др.] // Журн. техн. физ. - 2021. - Т. 91 Вып. 4. - С. 620-626

Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia.
Kazakh Natl Womens Teacher Training Univ, Alma Ata 050000, Kazakhstan.
Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk Sci Ctr, Krasnoyarsk 660036, Russia.
Karaganda State Univ, Karaganda 100028, Kazakhstan.

Доп.точки доступа:
Patrin, G. S.; Патрин, Геннадий Семёнович; Mataev, M. M.; Abdraimova, M. R.; Tursinova, Zh. I.; Kezdikbaeva, A. T.; Shiyan, Ya. G.; Шиян, Ярослав Германович; Plekhanov, V. G.; Ministry of Education and Science of the Republic of KazakhstanGovernment of the Republic of KazakhstanMinistry of Education and Science of the Republic of Kazakhstan [05130165]; Ministry of Science and Higher Education of the Russian Federation [FSRZ-2020-0011]
}
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    Broadband light emitting zero-dimensional antimony and bismuth-based hybrid halides with diverse structures / C. K. Deng, S. Q. Hao, K. J. Liu [et al.] // J. Mater. Chem. C. - 2021. - Vol. 9, Is. 44. - P. 15942-15948, DOI 10.1039/d1tc04198c. - Cited References: 52. - This work was supported by Beijing Municipal Natural Science Foundation (2182080) and the National Natural Science Foundation of China (51972021 and 51702329). The work was partly supported by the Fundamental Research Funds for the Central Universities (FRF-IDRY-19-005) and by the RFBR according to the research project No. 19-52-80003. S. H. and C. W. (DFT calculations) acknowledge support from the Department of Energy, Office of Science Basic Energy Sciences under Grant DE-SC0014520. Access to QUEST, the supercomputing resources facilities at Northwestern University, is also acknowledged . - ISSN 2050-7526. - ISSN 2050-7534
   Перевод заглавия: Широкополосное излучение от нульмерных гибридных галогенидов на основе сурьмы и висмута с разнообразной структурой

РУБ Materials Science, Multidisciplinary + Physics, Applied
Рубрики:
CRYSTAL-STRUCTURE
   LONE-PAIR
   EMISSION
   PEROVSKITES
   TIN
   LUMINESCENCE
Аннотация: Low-dimensional organic–inorganic metal halides have recently attracted extensive attention because of their various structures and distinguished photoelectric properties. Herein, we report a series of new zero-dimensional organic–inorganic hybrid metal halides: (TMEDA)3Bi2Cl12·H2O, (TMEDA)3Bi2Br12·H2O, (TMEDA)3Sb2Br12·H2O, and (TMEDA)5Sb6Cl28·2H2O [TMEDA = N,N,N′·trimethylethylenediamine]. (TMEDA)3M2X12·H2O (M = Bi or Sb, X = Cl or Br) crystallizes in the monoclinic space group P21/n, and (TMEDA)5Sb6Cl28·2H2O crystallizes in the orthorhombic space group Pnma. (TMEDA)3M2X12 possesses a zero-dimensional structure with the metal halide ions of [MBr6]3− isolated by the organic TMEDA2+ cations. Interestingly, the (TMEDA)5Sb6Cl28·2H2O structure consists of a combination of corner-connected octahedra [Sb4Cl18]6− and edge-shared [Sb2Cl10]4−, which is quite rare. The light emission of all these compounds was measured, and (TMEDA)3Sb2Br12·H2O exhibits the most intense luminescence. Upon 400 nm ultraviolet light excitation, (TMEDA)3Sb2Br12·H2O exhibited strong broadband yellow emission centered at 625 nm with a full-width at half-maximum of ∼150 nm originating from self-trapped excitons. This work suggests the possibility of new types of hybrid halides by introducing different metal centers and probing the structural evolution and photoluminescent properties, serving as a reference for the relationship between structure and luminescent performance and demonstrating their potential use as phosphors in light-emitting diodes.

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Держатели документа:
Univ Sci & Technol Beijing, Sch Mat Sci & Engn, Beijing Municipal Key Lab New Energy Mat & Techno, Beijing 100083, Peoples R China.
Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA.
RAS, SB, Lab Crystal Phys, Kirensky Inst Phys,Fed Res Ctr KSC, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.
Far Eastern State Transport Univ, Dept Phys, Khabarovsk 680021, Russia.
Shanxi Normal Univ, Sch Chem & Mat Sci, Key Lab Magnet Mol & Magnet Informat Mat, Minist Educ, Linfen 041004, Shanxi, Peoples R China.

Доп.точки доступа:
Deng, Chenkai; Hao, Shiqiang; Liu, Kunjie; Molokeev, M. S.; Молокеев, Максим Сергеевич; Wolverton, Christopher; Fan, Liubing; Zhou, Guojun; Chen, D.a.; Zhao, Jing; Liu, Quanlin; Beijing Municipal Natural Science FoundationBeijing Natural Science Foundation [2182080]; National Natural Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [51972021, 51702329]; Fundamental Research Funds for the Central UniversitiesFundamental Research Funds for the Central Universities [FRF-IDRY-19-005]; RFBRRussian Foundation for Basic Research (RFBR) [19-52-80003]; Department of Energy, Office of Science Basic Energy SciencesUnited States Department of Energy (DOE) [DE-SC0014520]
}
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10.

    Thallium ionic conductivity of new thallium indium hafnium molybdate ceramics / V. G. Grossman, J. G. Bazarova, M. S. Molokeev, B. G. Bazarov // Ionics. - 2020. - Vol. 26. - P. 6157-6165, DOI 10.1007/s11581-020-03739-7. - Cited References: 60. - This study was carried out within the state assignment of FASO of Russia (Theme No 0339-2016-0007) as well was supported by RFBR Grants 18-08-00799 and 18-03-00557 . - ISSN 0947-7047. - ISSN 1862-0760
   Перевод заглавия: Таллий-ионная проводимость новой керамики на основе таллия, индия, гафния, молибдата

РУБ Chemistry, Physical + Electrochemistry + Physics, Condensed Matter
Рубрики:
POSITIVE ELECTRODE MATERIAL
CRYSTAL-STRUCTURE
TRIPLE MOLYBDATE
Кл.слова (ненормированные):
Synthesis -- Thallium -- Molybdates -- Phase diagram -- DSC -- Conducting material
Аннотация: In the process of studying the system Tl2MoO4–In2(MoO4)3–Hf(MoO4)2, a new thallium indium hafnium molybdate was found. The crystal structure of the molybdate Tl5InHf(MoO4)6 was determined in the centrosymmetric space group R3¯c (a = 10.63893 (5) Å, c = 38.1447(3) Å; V = 3739.04 (4) Å3, Z = 6). The structure is a three-dimensional framework consisting of alternating (Hf,In)O6-octahedra connected by МоО4-tetrahedra. Each octahedron has common vertices with tetrahedra. The atoms arranged in this way form channels extended along with the a and b axes, in which thallium atoms are located. The conductivity behavior of Tl5InHf(MoO4)6 ceramics was studied in the temperature range from 300 to 870 K. The conductivity of the heavy cations of thallium is activated with increasing temperature.

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Держатели документа:
Russian Acad Sci, Baikal Inst Nat Management, Siberian Branch, Sakhyanovoy St 6, Ulan Ude 670047, Buryat Republic, Russia.
Russian Acad Sci, Fed Res Ctr KSC, Kirensky Inst Phys, Siberian Branch, 50-38 Akademgorodok, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, 82 Svobodniy Av, Krasnoyarsk 660041, Russia.

Доп.точки доступа:
Grossman, Victoria G.; Bazarova, J. G.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Bazarov, B. G.; RFBRRussian Foundation for Basic Research (RFBR) [0339-2016-0007]; [18-08-00799]; [18-03-00557]
}
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11.

Synthesis, structure, and thermophysical properties of EuGaGe2O7 / L. T. Denisova, M. S. Molokeev, L. A. Irtyugo [et al.] // Inorg. Mater. - 2020. - Vol. 56, Is. 8. - P. 854-858, DOI 10.1134/S002016852008004X. - Cited References: 18 . - ISSN 0020-1685. - ISSN 1608-3172

РУБ Materials Science, Multidisciplinary
Рубрики:
TEMPERATURE HEAT-CAPACITY
THERMODYNAMIC PROPERTIES
CRYSTAL-STRUCTURE
Кл.слова (ненормированные):
europium gallium germanate -- solid-state synthesis -- differential scanning calorimetry -- heat capacity -- structure -- thermodynamic properties
Аннотация: The europium gallium germanate EuGaGe2O7 has been prepared by solid-state reaction in air in the temperature range 1273–1473 K using a stoichiometric mixture of Eu2O3, Ga2O3, and GeO2. Its crystal structure has been determined by X-ray diffraction (sp. gr. P21/c, a = 7.1693(7) Å, b = 6.57008(6) Å, c = 12.7699(1) Å, β = 117.4522(5)°, V = 533.768(8) Å3). The heat capacity of polycrystalline samples has been determined by differential scanning calorimetry in the temperature range 350–1053 K and the experimental data have been used to calculate the thermodynamic properties (enthalpy increment, entropy change, and reduced Gibbs energy change) of EuGaGe2O7.

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Публикация на русском языке Синтез, структура и теплофизические свойства EuGaGe2O7 [Текст] / Л. Т. Денисова, М. С. Молокеев, Л. А. Иртюго [и др.] // Неорган. матер. - 2020. - Т. 56 № 8. - С. 901-905

Держатели документа:
Siberian Fed Univ, Inst Nonferrous Met & Mat Sci, Svobodnyi Pr 79, Krasnoyarsk 660041, Russia.
Russian Acad Sci, Siberian Branch, Fed Res Ctr, Kirensky Inst Phys,Krasnoyarsk Sci Ctr, Akademgorodok 50-38, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Inst Engn Phys & Radio Elect, Ul Akad Kirenskogo 28-12 B, Krasnoyarsk 660041, Russia.
Russian Acad Sci, Baikov Inst Met & Mat Sci, Leninskii Pr 49, Moscow 119991, Russia.

Доп.точки доступа:
Denisova, L. T.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Irtyugo, L. A.; Beletskii, V. V.; Kargin, Yu. F.; Denisov, V. M.
}
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12.

    Synthesis, structure and properties of K2(1-x)Rb2xAl2B2O7 and Cs1.39Tl0.61Al2B2O7 borates as the basis for preparing new oxide materials / V. G. Grossman [et al.] // Lett. Mater. - 2019. - Vol. 9, Is. 1. - P. 86-90 ; Письма о материалах, DOI 10.22226/2410-3535-2019-1-86-90. - Cited References:22. - The research was carried out within the state assignment of FASO of Russia (Theme No 0339-2016-0007). . - ISSN 2218-5046. - ISSN 2410-3535
   Перевод заглавия: Синтез, структура и свойства боратов K2(1-x)Rb2xAl2B2O7 и Cs1.39Tl0.61Al2B2O7 как основа получения новых оксидных материалов

РУБ Materials Science, Multidisciplinary
Рубрики:
OPTICAL-PROPERTIES
   CRYSTAL-STRUCTURE
   K2Al2B2O7
   GROWTH
Кл.слова (ненормированные):
borate -- solid-phase synthesis -- optical properties -- борат -- твердофазный синтез -- оптические свойства
Аннотация: With the development of technology, the need for highly efficient functional materials is steadily increasing. Currently, borates attract the attention of researchers, as they are promising nonlinear materials. Potassium rubidium aluminum borate based on potassium aluminum borate (trigonal syngony, space group P321, Z = 3) was obtained by solid-phase synthesis. The individuality and purity of the borates were confirmed by X-ray diffraction. Analysis of differential scanning calorimetry and thermogravimetric method for K2(1‑x)Rb2xAl2B2O7 (x = 0.1– 0.8) was performed in the temperature range of 25–1075°С. Potassium rubidium borates decompose in the temperature range of 900 –1000°C. Differential scanning calorimetry, dielectric loss tangent, and second-harmonic generation data revealed phase transitions for K0.6Rb1.4Al2B2O7. A significant SHG effect was found at room temperature for K0.6Rb1.4Al2B2O7 (Q = 70). Then the SHG effect increases to Q = 85 at a temperature of 645°C and remains constant with a further increase in temperature. The new triple borate Cs1.39Tl0.61Al2B2O7 was synthesized by the solid-phase synthesis, and its crystallographic parameters were obtained by the Rietveld method. This borate crystallizes in the monoclinic space group P21 / c with the unit cell parameters: Z = 2, a = 6.6669(3) Å, b = 7.2991(3) Å , c = 9.3589(4) Å , β =116.6795(18)°, V = 406.94(3) Å 3. The structure can be considered to be built up from the nearly planar [Al2B2O10] rings, which are composed of two AlO4 tetrahedra and two BO3 triangles, connected, alternately to each other by corner-sharing.
С развитием технологии потребность в высокоэффективных функциональных материалах растет. В настоящее время бораты привлекают внимание исследователей, поскольку они являются перспективными нелинейными материалами. Твердофазным синтезом получены бораты K2(1-x)Rb2xAl2B2O7 (x = 0.1–0.8) на основе калий-алюминиевого бората (тригональная сингония, пространственная группа P321, Z = 3). Индивидуальность и чистота боратов подтверждена рентгеновской дифракцией. Анализ дифференциально-сканирующей калориметрией и термогравиметрическим методом для K2(1-x)Rb2xAl2B2O7 (x = 0.1–0.8) был проведен в интервале температур 25–1075 ºС. Калий-рубидиевые бораты разлагаются в интервале температур 900–1000 °C. Дифференциальной сканирующей калориметрией, диэлектрическими измерениями и методом генерации второй оптической гармоники выявлены фазовые переходы для K0.6Rb1.4Al2B2O7. Значительный ГВГ-эффект был обнаружен при комнатной температуре для K0.6Rb1.4Al2B2O7 (Q = 70). Эффект генерации второй гармоники возрастает до Q = 85 при температуре 645 °C и остается постоянным при дальнейшем увеличении температуры. Новый тройной борат Cs1.39Tl0.61Al2B2O7 был синтезирован методом твердофазного синтеза, а его кристаллографические параметры были получены с помощью метода Ритвельда. Этот борат кристаллизуется в моноклинной пространственной группе P21/c с параметрами элементарной ячейки: Z = 2, a = 6.6669 (3) Å, b = 7.2991 (3) Å, c = 9.3589 (4) Å, β = 116.6795 (18)º, V = 406.94 (3) Å3. Структуру можно представить в виде почти плоских колец [Al2B2O10], которые состоят из двух тетраэдров AlO4 и двух BO3 треугольников, соединенных попеременно друг с другом посредством вершин.

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Держатели документа:
RAS, Baikal Inst Nat Management, Siberian Branch, 6 Sakhyanova St, Ulan Ude 670047, Russia.
Lomonosov Moscow State Univ, GSP 1,1-3 Leninskie Gory, Moscow 119991, Russia.
RAS, Siberian Branch, Kirensky Inst Phys, Fed Res Ctr KSC, 50-38 Akademgorodok, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, 82 Svobodniy Av, Krasnoyarsk 660041, Russia.

Доп.точки доступа:
Grossman, V. G.; Гроссман В. Г.; Bazarov, B. G.; Базаров Б. Г.; Stefanovich, S. Y.; Стефанович С. Ю.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Bazarova, J. G.; Базарова Ж. Г.; [0339-2016-0007]

}
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13.

Golovnev, N. N.
Structure and Thermal Decomposition of Nd(III), Gd(III) and Tb(III) 2-Thiobarbiturates / N. N. Golovnev, M. S. Molokeev, I. V. Sterkhova // Russ. J. Inorg. Chem. - 2019. - Vol. 64, Is. 9. - P. 1146-1151, DOI 10.1134/S0036023619090134. - Cited References: 21. - The work was performed as part of the State Assignment of the Ministry of Education and Science of the Russian Federation to the Siberian Federal University in 2017-2019. (4.7666.2017/BCh). The powder X-ray diffraction studies were performed using the equipment at the Baikal and Krasnoyarsk Centers for Collective Use of the Siberian Branch of the Russian Academy of Sciences. . - ISSN 0036-0236. - ISSN 1531-8613

РУБ Chemistry, Inorganic & Nuclear
Рубрики:
CRYSTAL-STRUCTURE
TRANSFORMATION
Кл.слова (ненормированные):
lanthanide(III) 2-thiobarbiturates -- structure -- thermal stability
Аннотация: Complexes [Ln2(H2O)6(μ2-Htba−O,O')4(Htba−O)2]n (Ln = Tb (I), Gd (II), Nd (III); and H2tba is thiobarbituric acid) have been synthesized. According to single-crystal X-ray diffraction, monoclinic crystals of I–III are isostructural. They contain three independent Htba– ions (one terminal and two bridging) and two independent Ln3+ ions. Six Htba– ligands (two terminal and four O,O'-bridging) and two water molecules are coordinated to one Ln3+ ion, and four O,O'-bridging Htba– ions and four water molecules are coordinated to the other Ln3+ ion to form square antiprisms. The antiprisms are bound by Htba– bridging ions into layers. Numerous hydrogen bonds and π–π interactions stabilize the structures of the compounds. Thermal decomposition of complexes I and II performed in air results in mixtures of oxides and oxysulfates, whereas complex III forms Nd2O2SO4.

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Публикация на русском языке Головнев Н. Н. Структура и термическое разложение 2-тиобарбитуратов Nd(III), Gd(III) и Tb(III) [Текст] / Н. Н. Головнев, М. С. Молокеев, И. В. Стерхова // Журн. неорг. химии. - 2019. - Т. 64 № 9. - С. 965-970

Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia.
Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia.
Far Eastern State Transport Univ, Khabarovsk 680021, Russia.
Russian Acad Sci, Favorsky Inst Chem, Siberian Branch, Irkutsk 664033, Russia.

Доп.точки доступа:
Molokeev, M. S.; Молокеев, Максим Сергеевич; Sterkhova, I., V; Ministry of Education and Science of the Russian FederationMinistry of Education and Science, Russian Federation [4.7666.2017/BCh]
}
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14.

Structural, electronic and vibrational properties of LaF3 according to density functional theory and Raman spectroscopy / A. S. Oreshonkov [et al.] // J. Phys.: Condens. Matter. - 2018. - Vol. 30, Is. 25. - Ст. 255901, DOI 10.1088/1361-648X/aac452. - Cited References: 39. - The reported study was funded by RFBR according to the research project No. 17-52-53031 and 16-02-00102. It was partially supported by the Ministry of Education and Science of the Russian Federation and the 'Krasnoyarsky regional fund of scientific support and scientific-technical activity'. The computations were performed using facilities of the Computational Centre of the Research Park of St. Petersburg State University. . - ISSN 0953-8984. - ISSN 1361-648X

РУБ Physics, Condensed Matter
Рубрики:
CRYSTAL-STRUCTURE
   NEUTRON-DIFFRACTION
   NANOPARTICLES
   CONDUCTIVITY
Кл.слова (ненормированные):
LaF3 -- tysonite structure -- DFT -- electronic structure -- lattice vibrations -- Raman spectroscopy
Аннотация: Crystal structure of LaF3 single crystal is refined in tysonite-type trigonal unit cell P c1 using density functional theory calculations and Raman spectroscopy. It is shown that trigonal structure with P c1 space group is more energy-efficient than hexagonal structure with space group P63 cm. Simulated Raman spectra obtained using LDA approximation is in much better agreement with experimental data than that obtained with PBE and PBEsol functionals of GGA. The calculated frequency value of silent mode B 2 in case of hexagonal structure P63 cm was found to be imaginary (unstable mode), thus the energy surface obtains negative curvature with respect to the corresponding normal coordinates of the mode which leads to instability of the hexagonal structure in harmonic approximation. The A 1g line at 214 cm−1 in Raman spectra of LaF3 related to the translation of F2 ions along c axis can be connected with F2 ionic conductivity.

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Держатели документа:
RAS, SB, KSC, Fed Res Ctr,Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Krasnoyarsk 660079, Russia.
Ioffe Inst, St Petersburg 194021, Russia.

Доп.точки доступа:
Oreshonkov, A. S.; Орешонков, Александр Сергеевич; Roginskii, E. M.; Krylov, A. S.; Крылов, Александр Сергеевич; Ershov, A. A.; Ершов, Александр Андреевич; Voronov, V. N.; Воронов, Владимир Николаевич; RFBR [17-52-53031, 16-02-00102]; Ministry of Education and Science of the Russian Federation; Krasnoyarsky regional fund of scientific support and scientific-technical activity
}
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15.

Golovnev, N. N.
Structure of potassium and cesium barbiturates / N. N. Golovnev, M. S. Molokeev, M. K. Lesnikov // Russ. J. Inorg. Chem. - 2018. - Vol. 63, Is. 10. - P. 1315-1321, DOI 10.1134/S0036023618100078. - Cited References: 25. - This work was performed within the state task from the Ministry of Education and Science to the Siberian Federal University in 2017-2019 (4.7666.2017/BCh). . - ISSN 0036-0236. - ISSN 1531-8613

РУБ Chemistry, Inorganic & Nuclear
Рубрики:
CRYSTAL-STRUCTURE
THERMAL-PROPERTIES
1,3-DIETHYL-2-THIOBARBITURATE
Кл.слова (ненормированные):
potassium and cesium barbiturates -- synthesis -- structure -- thermal decomposition
Аннотация: The structures of catena-[K(μ6-Hba−O,O,O,O′,O′,O″)] (I) and catena-[Cs(μ6-Hba–O,O,O′,O′,O″,O″)] (II), where Н2ba is barbituric acid C4H4N2O3, were characterized by powder X-ray diffraction. Crystallographic data: a = 14.1603 (4) Å, b = 3.68977 (9) Å, c = 10.9508 (3) Å, β = 82.226 (1)°, V = 566.90 (3) Å3, space group P21/n, Z = 4 for I; a = 14.652 (1) Å, b = 11.7275 (7) Å, c = 3.8098 (3) Å, β = 79.140 (6)°, V = 642.90 (8) Å3, space group C2/m, Z = 4 for II. The structural topologies of alkali metal complexes with barbituric acid and some its derivatives were compared. The thermal stability of complexes I and II in an air atmosphere was studied.

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Публикация на русском языке Головнев Н. Н. Структура барбитуратов калия и цезия [Текст] / Н. Н. Головнев, М. С. Молокеев, М. К. Лесников // Журн. неорг. химии. - 2018. - Т. 63 № 10. - С. 1299–1305

Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia.
Russian Acad Sci, Siberian Branch, Kirenskii Inst Phys, Krasnoyarsk 660036, Russia.
Far Eastern State Transport Univ, Khabarovsk 680021, Russia.

Доп.точки доступа:
Molokeev, M. S.; Молокеев, Максим Сергеевич; Lesnikov, M. K.; Ministry of Education and Science [4.7666.2017/BCh]
}
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16.

    A non-typical sequence of phase transitions in (NH4)3GeF7: optical and structural characterization / S. V. Mel'nikova [et al.] // Dalton Trans. - 2016. - Vol. 45, Is. 12. - P. 5321-5327, DOI 10.1039/c5dt04907e. - Cited References:25. - The reported study was partially supported by RFBR, research project no. 15-02-02009 a . - ISSN 1477-9226. - ISSN 1477-9234
   Перевод заглавия: Необычная последовательность фазовых переходов в (NH4)3GeF7: Оптическое и структурное исследование

РУБ Chemistry, Inorganic & Nuclear
Рубрики:
Crystal-structure
   Powder diffraction
   NH4F
   Fluorination
Аннотация: Single crystals of germanium double salt (NH4)3GeF7 = (NH4)2GeF6·NH4F = (NH4)3[GeF6]F were grown and studied by the methods of polarization optics and X-ray diffraction. The birefringence Δn = (no − ne), the rotation angle of the optical indicatrix ϕ(T) and unit cell parameters were measured in the temperature range 100–400 K. Three structural phase transitions were found at the temperatures: T1↓ = 279.2 K (T1↑ = 279.4 K), T2↑ = 270 K (T2↓ = 268.9 K), T3↓ = 218 K (T3↑ = 227 K). An unusual sequence of symmetry transformations with temperature change was established: P4/mbm (Z = 2) (G1) ↔ Pbam (Z = 4) (G2) ↔ P21/c (Z = 4) (G3) ↔ Pa (Z = 8) (G4). The crystal structures of different phases were determined. The experimental data were additionally interpreted by a group-theoretical analysis of the complete condensate of order parameters taking into account the critical and noncritical atomic displacements. Strengthening of the N–H⋯F hydrogen bonds can be a driving force of the observed phase transitions.

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SB RAS, Lab Crystal Phys, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
Far Eastern State Transport Univ, Dept Phys, Khabarovsk 680021, Russia.
RAS, Inst Chem, Far Eastern Branch, Vladivostok 690022, Russia.
Siberian Fed Univ, Krasnoyarsk 660074, Russia.

Доп.точки доступа:
Mel'nikova, S. V.; Мельникова, Светлана Владимировна; Molokeev, M. S.; Молокеев, Максим Сергеевич; Laptash, N. M.; Misyul, S. V.; Мисюль, Сергей Валентинович; RFBR [15-02-02009 a]
}
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17.

    Exploration of the electronic structure of monoclinic α-Eu2(MoO4)3: DFT-based study and X-ray photoelectron spectroscopy / A. H. Reshak [et al.] // J. Phys. Chem. C. - 2016. - Vol. 120, Is. 19. - P. 10559-10568, DOI 10.1021/acs.jpcc.6b01489. - Cited References:85. - This work was partly supported by the Russian Foundation for Basic Research (Grants 15-32-50586 and 15-52-53080). V.V.A. gratefully acknowledges the Ministry of Education and Science of the Russian Federation for the financial support. A.H.R. would like to acknowledge the CENTEM project, reg. no. CZ.1.05/2.1.00/03.0088, cofunded by the ERDF as part of the Ministry of Education, Youth and Sports OP RDI program and, in the follow-up sustainability stage, supported through CENTEM PLUS (LO1402) by financial means from the Ministry of Education, Youth and Sports under the "National Sustainability Programme I". Computational resources were provided by MetaCentrum (LM2010005) and CERIT-SC (CZ.1.05/3.2.00/08.0144) infrastructures. . - ISSN 1932-7447
   Перевод заглавия: Исследование электронной структуры моноклинного альфа-Eu2(MoO4)3: ТФП исследования и рентгеновская фотоэлектронная спектроскопия

РУБ Chemistry, Physical + Nanoscience & Nanotechnology + Materials Science, Multidisciplinary
Рубрики:
Density-functional theory
   Solid-solution phosphors
   Luminescence properties
   Optical-properties
   Cleaved surface
   Core levels
   Vibrational properties
   Physical-properties
   Crystal-structure
   Single-crystals
Аннотация: The powder α-Eu2(MoO4)3 sample was prepared by the solid-state reaction method. The phase purity of the final powder product was verified by X-ray diffraction analysis. The constituent element core levels and valence band are measured by X-ray photoelectron spectroscopy as a function of Ar+ ion (2.5 keV, 7-8 μA/cm2) bombardment time. The formation of Mo5+ and Mo4+ states at high bombardment times was detected. The Eu-O and Mo-O bonding was considered in comparison with other Eu3+- and Mo6+-containing oxides using binding energy difference parameters. The transparency range obtained for the pure α-Eu2(MoO4)3 tablet is λ = 0.41-0.97 μm, as estimated at the transmission level of 5%. The short-wavelength cut edge in α-Eu2(MoO4)3 is governed by the direct allowed optical transitions within the band gap of Eg = 3.74 eV (300 K). The band structure of α-Eu2(MoO4)3 was calculated by ab initio methods and strongly different results were obtained for the spin up/down configurations. The Eu-4f states are located around 2.2 eV and -4.0 eV for spin up (↑) and the structures situated at around 6.5 and 5.5 eV for spin down (↓) configuration. The calculated spin magnetic moments are in excellent relation to the Slater-Pauling rule and within the Eu sphere the magnetic moment of 4f electrons is ∼5.99 μB. © 2016 American Chemical Society.

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Держатели документа:
Univ W Bohemia, New Technol Res Ctr, Univ 8, Plzen 30614, Czech Republic.
Univ Malaysia Perlis, Sch Mat Engn, Ctr Excellence Geopolymer & Green Technol, Kangar 01007, Perlis, Malaysia.
King Saud Univ, Coll Sci, Dept Phys & Astron, Riyadh 11451, Saudi Arabia.
Czech Tech Univ, Fac Mech Engn, Dept Instrumentat & Control Engn, Tech 4, Prague 16607 6, Czech Republic.
SB RAS, Inst Semicond Phys, Lab Opt Mat & Struct, Novosibirsk 630090, Russia.
Tomsk State Univ, Funct Elect Lab, Tomsk 634050, Russia.
Novosibirsk State Univ, Lab Semicond & Dielectr Mat, Novosibirsk 630090, Russia.
SB RAS, Baikal Inst Nat Management, Lab Oxide Syst, Ulan Ude 670047, Russia.
Buryat State Univ, Dept Chem, Ulan Ude 670000, Russia.
SB RAS, Kirensky Inst Phys, Lab Crystal Phys, Krasnoyarsk 660036, Russia.
Far Eastern State Transport Univ, Dept Phys, Khabarovsk 680021, Russia.
SB RAS, Boreskov Inst Catalysis, Novosibirsk 630090, Russia.
SB RAS, Inst Geol & Mineral, Lab High Pressure Minerals & Diamond Deposits, Novosibirsk 630090, Russia.

Доп.точки доступа:
Reshak, Ali H.; Alahmed, Z. A.; Bila, J.; Atuchin, V. V.; Bazarov, B. G.; Chimitova, O. D.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Prosvirin, Igor P.; Yelisseyev, Alexander P.; Russian Foundation for Basic Research [15-32-50586, 15-52-53080]; Ministry of Education and Science of the Russian Federation; CENTEM project - ERDF as part of the Ministry of Education, Youth and Sports OP RDI program [CZ.1.05/2.1.00/03.0088]; CENTEM PLUS - Ministry of Education, Youth and Sports [LO1402]
}
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18.

    Magnetism and structure of Ni2MnBO5 ludwigite / E. Moshkina [et al.] // J. Magn. Magn. Mater. - 2016. - Vol. 402. - P. 69-75, DOI 10.1016/j.jmmm.2015.11.033. - Cited References: 23. - The authors are grateful to Professor N.V. Volkov and Professor A.N. Vasiliev for valuable discussions. This work was supported by Russian Foundation for Basic Research (grants No. 16-02-00055, 16-32-00318) . - ISSN 0304-8853
   Перевод заглавия: Магнетизм и структура людвигита Ni2MnBO5

РУБ Materials Science, Multidisciplinary + Physics, Condensed Matter
Рубрики:
CRYSTAL-STRUCTURE
   DIELECTRICS
   IFEFFIT
   Mn
Кл.слова (ненормированные):
Ludwigites -- Crystal structure -- Antiferromagnetic -- Indirect coupling model
Аннотация: Single crystals of ludwigite Ni2MnBO5 were synthesized by flux growth technique. The detailed structural and magnetic characterizations of the synthesized samples have been carried out. The cations composition of the studied crystal was determined using X-ray diffraction and EXAFS technique, the resulting composition is differ from the content of the initial Mn2O3–NiO components of flux. Magnetic susceptibility measurements and the calculations of the exchange integrals in frameworks of indirect coupling model revealed strong antiferromagnetic interactions and appearance of magnetic ordering phase at the temperature T=85 K. The hypothesis of the existence of several magnetic subsystems was supposed.

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Держатели документа:
L.V. Kirensky Institute of Physics SB RAS, Krasnoyarsk, Russian Federation
Siberian State Aerospace University Named after Academician M.F. Reshetnev, Krasnoyarsk, Russian Federation
National Research Centre Kurchatov Institute, Moscow, Russian Federation
Far Eastern State Transport University, Khabarovsk, Russian Federation
Siberian Federal University, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Moshkina, E. M.; Мошкина, Евгения Михайловна; Sofronova, S. N.; Софронова, Светлана Николаевна; Veligzhanin, A.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Nazarenko, I. I.; Назаренко, Илья Иванович; Eremin, E. V.; Еремин, Евгений Владимирович; Bezmaternykh, L. N.; Безматерных, Леонард Николаевич
}
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19.

Heat capacity and magnetic properties of fluoride CsFe2+Fe3+F6 with defect pyrochlore structure / M. V. Gorev [et al.] // J. Solid State Chem. - 2016. - Vol. 237. - P. 330-335, DOI 10.1016/j.jssc.2016.02.045. - Cited References: 19. - This study was partially supported by the Grant NSh-924.2014.2 of the President of the Russian Federation for the Support of Leading Scientific Schools. . - ISSN 0022-4596

РУБ Chemistry, Inorganic & Nuclear + Chemistry, Physical
Рубрики:
Crystal-structure
   Mossbauer
   CsFe2F6
   Spectra
Кл.слова (ненормированные):
Pyrochlore structure -- Phase transition -- Magnetic properties -- Thermal properties
Аннотация: Heat capacity, Mossbauer and Raman spectra as well as magnetic properties of fluoride CsFe2F6 with defect pyrochlore structure were studied. In addition to recently found above room temperature three successive structural transformations Pnma-Imma-I41amd-Fd-3m, phase transition of antiferromagnetic nature with the 13.7 K Neel temperature and a broad heat capacity anomaly with a maximum at about 30 K were observed. The room temperature symmetry Pnma is unchanged at least down to 7 K. Simple model of indirect bond used to estimate the exchange interactions and to propose a magnetic structure model. © 2016 Elsevier Inc. All rights reserved.

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Держатели документа:
Kirensky Institute of Physics, Russian Academy of Sciences, Siberian Branch, Krasnoyarsk, Russian Federation
Institute of Engineering Physics and Radio Electronics, Siberian State University, Krasnoyarsk, Russian Federation
Institut de Chimie de la Matiere Condensee, ICMCB, CNRS, Universite Bordeaux, Pessac Cedex, France
Astafijev Krasnoyarsk State Pedagogical University, Krasnoyarsk, Russian Federation
Krasnoyarsk State Agrarian University, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Gorev, M. V.; Горев, Михаил Васильевич; Flerov, I. N.; Флёров, Игорь Николаевич; Tressaud, A.; Bogdanov, E. V.; Богданов, Евгений Витальевич; Kartashev, A. V.; Карташев, Андрей Васильевич; Bayukov, O. A.; Баюков, Олег Артемьевич; Eremin, E. V.; Еремин, Евгений Владимирович; Krylov, A. S.; Крылов, Александр Сергеевич
}
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20.

    Effect of Gd and Sr ordering in a sites of doped Gd0.2Sr0.8CoO3-δ perovskite on its structural, magnetic, and thermodynamic properties / V. A. Dudnikov [et al.] // J. Phys. Chem. C. - 2016. - Vol. 120, Is. 25. - P,. 13443-13449, DOI 10.1021/acs.jpcc.6b04810. - Cited References: 45. - The authors are thankful to the Russian Science Foundation (Project No. 16-13-00060) for financial support. The magnetic measurements were carried out in the Shared Facility Centre of P. N. Lebedev Physical Institute of RAS. . - ISSN 1932-7447
Рубрики:
Ln1-xSrxCoO(3-δ) Ln
   PROFILE REFINEMENT
   CRYSTAL-STRUCTURE
   OXYGEN-CONTENT
   COBALTITES
   OXIDE
   La1-xSrxCoO3-δ
   Dy3+
   SPIN
   Ho3+
Аннотация: Magnetic and thermodynamic properties of perovskite Gd0.2Sr0.8CoO3−δ, with ordered and disordered states of Gd and Sr in the A-sites of the crystal lattice have been studied revealing remarkable differences in the physical properties of the ordered and disordered states. The ordered samples have larger oxygen nonstoichiometry, heat capacity, and thermal expansion anomalies, and abnormal temperature dependence of the magnetization around 350 K.

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Держатели документа:
Kirensky Institute of Physics, Krasnoyarsk, Russian Federation
Siberian Federal University, Krasnoyarsk, Russian Federation
Lebedev Physical Institute, Moscow, Russian Federation
Institute of Chemistry and Chemical Technology, Krasnoyarsk, Russian Federation
Faculty of Physics, Lomonosov Moscow State University, Moscow, Russian Federation

Доп.точки доступа:
Dudnikov, V. A.; Дудников, Вячеслав Анатольевич; Orlov, Yu. S.; Орлов, Юрий Сергеевич; Gavrilkin, S. Yu.; Gorev, M. V.; Горев, Михаил Васильевич; Vereshchagin, S. N.; Solovyov, L. A.; Соловьев, Леонид Александрович; Perov, N. S.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич
}
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