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    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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Держатели документа:
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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    Blue-shift of Eu2+ emission in (Ba,Sr)3Lu(PO4)3:Eu2+ eulytite solid-solution phosphors resulting from release of neighbouring-cation-induced stress / Z. Y. Wang [et al.] // Dalton Trans. - 2014. - Vol. 43, Is. 44. - P. 16800-16804, DOI 10.1039/c4dt02319f. - Cited References: 16. - The present work was supported by the National Natural Science Foundations of China (grant no. 51002146, no. 51272242), Natural Science Foundations of Beijing (2132050), the Program for New Century Excellent Talents in the University of the Ministry of Education of China (NCET-12-0950), Beijing Nova Program (Z131103000413047), Beijing Youth Excellent Talent Program (YETP0635) and the Funds of the State Key Laboratory of New Ceramics and Fine Processing, Tsinghua University (KF201306). V.V.A. is partly supported by the Ministry of Education and Science of the Russian Federation. . - ISSN 1477-9226. - ISSN 1477-9234
   Перевод заглавия: Синее смещение излучения Eu2+ в твердых растворах (Ba,Sr)3Lu(PO4)3:Eu2 со структурой эулита, вызванное снятием напряжения, индуцированного соседними катионами

РУБ Chemistry, Inorganic & Nuclear
Рубрики:
TUNABLE COLOR TONE
   EXCITED WHITE LEDS
   CRYSTAL-STRUCTURE
   TEMPERATURE
   IONS
Аннотация: A series of iso-structural eulytite-type (Ba,Sr)(3)Lu(PO4)(3):Eu2+ solid-solution phosphors with different Sr/Ba ratios were synthesized by a solid-state reaction. Crystal structures of (Ba,Sr)(3)Lu(PO4)(3):Eu2+ were resolved by the Rietveld method, which shows an eulytite-type cubic Bi-4(SiO4)(3) structure with cations disordered in a single C-3 site while the oxygen atoms were distributed over two partially occupied sites. The emission peaks of Ba(3-x)SrxLu(PO4)(3):Eu2+ (0

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Держатели документа:
China Univ Geosci, Sch Mat Sci & Technol, Beijing 100083, Peoples R China
Univ Sci & Technol Beijing, Sch Mat Sci & Engn, Beijing 100083, Peoples R China
SB RAS, Kirensky Inst Phys, Lab Crystal Phys, Krasnoyarsk 660036, Russia
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 & Dielect Mat, Novosibirsk 630090, Russia

Доп.точки доступа:
Wang, Z. Y.; Xia, Zhiguo; Molokeev, M. S.; Молокеев, Максим Сергеевич; Atuchin, V. V.; Атучин, Виктор Валерьевич; Liu, Q. L.
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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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    Ca6La4(SiO4)2(PO4)4O2:Eu2+: a novel apatite green-emitting phosphor for near-ultraviolet excited w-LEDs / Y. F. Xia [et al.] // J. Mater. Chem. C. - 2016. - Vol. 4, Is. 21. - P. 4675-4683, DOI 10.1039/c6tc01418f. - Cited References:37. - This study was sponsored by the National Natural Science Foundation of China (Grant No. 51472223), the Program for New Century Excellent Talents in University of Ministry of Education of China (Grant No. NCET-12-0951) and the Fundamental Research Funds for the Central Universities (Grant No. 2652015020 and Grant No. 2652015008). . - ISSN 2050-7526. - ISSN 2050-7534
   Перевод заглавия: Ca6La4(SiO4)2(PO4)4O2:Eu2+: Новый зеленый люминофор со структурой апатита для белых люминесцентных ламп (w-LED), облучающихся ультрафиолетом

РУБ Materials Science, Multidisciplinary + Physics, Applied
Рубрики:
SOLID-SOLUTION PHOSPHORS
   PULSED-LASER DEPOSITION
   HIGH THERMAL-STABILITY
   WHITE-LIGHT
   LUMINESCENCE PROPERTIES
   ENERGY-TRANSFER
   SINGLE-PHASE
   CRYSTAL-STRUCTURE
   RED LUMINESCENCE
   EPITAXIAL-GROWTH
Аннотация: A novel apatite phosphor Ca6La4(SiO4)2(PO4)4O2:Eu2+ was prepared by conventional high-temperature solid-state reaction. Phase purity was examined by XRD and XPS analysis. The crystal structure information, such as space group, cell parameters and atomic coordinates, were refined by the Rietveld method, revealing that Eu2+ occupied the sites of Ca2+ ions. Moreover, low-temperature experiments, including low-temperature PL spectra and low-temperature decay curve, were used to prove the existence of two luminescence centers in Ca6La4(SiO4)2(PO4)4O2:Eu2+. With the increase in doping concentration of Eu2+, the emission wavelength shows a red shift from 498 nm to 510 nm, which is mainly caused by the increase in crystal-field splitting by Eu2+. The optimized concentration of Eu2+ was confirmed to be 0.01, the Rc was calculated to be 20.09 Å and the energy transfer between Eu2+ was demonstrated to be by exchange interaction. Moreover, good thermal stability has been proved by a temperature-dependence experiment; it shows that the phosphor can maintain 55% of emitting intensity at 150 °C compared to that at room temperature. Finally, the Ca6La4(SiO4)2(PO4)4O2:Eu2+ phosphor was fabricated with commercial red (CaAlSiN3:Eu2+) and blue (BAM:Eu2+) phosphor coating on a n-UV chip. This proves that this green phosphor has the potential to be used in a w-LED lamp.

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Держатели документа:
China Univ Geosci, Beijing Key Lab Mat Utilizat Nonmetall Minerals &, Sch Mat Sci & Technol, Natl Lab Mineral Mat, Beijing 100083, Peoples R China.
SB RAS, Kirensky Inst Phys, Lab Crystal Phys, Krasnoyarsk 660036, Russia.
Far Eastern State Transport Univ, Dept Phys, Khabarovsk 680021, Russia.

Доп.точки доступа:
Xia, Y. F.; Liu, Y. G.; Huang, Z. H.; Fang, M. H.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Mei, L. F.
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    Cation substitution dependent bimodal photoluminescence in whitlockite structural Ca3-xSrx(PO4)2:Eu2+ (0 ≤ x ≤ 2) solid solution phosphors / H. P. Ji [et al.] // Inorg. Chem. - 2014. - Vol. 53, Is. 20. - P. 11119-11124, DOI 10.1021/ic501679f. - Cited References: 37. - This work was supported by the National Natural Science Foundations of China (Grant Nos. 51032007, 51002146, 51272242), the Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20130022110006), the Natural Science Foundations of Beijing (2132050), the Program for New Century Excellent Talents in University of Ministry of Education of China (NCET-12-0950), Beijing Nova Program (Z131103000413047), and Beijing Youth Excellent Talent Program (YETP0635). V.V.A. acknowledges the Ministry of Education and Science of the Russian Federation for financial support. . - ISSN 0020-1669. - ISSN 1520-510X
   Перевод заглавия: Катион зависимая бимодальная люминесценция в твердом растворе Ca3-xSrx(PO4)2:Eu2+ (0 ˂ x ˂ 2) со структурой витлокита

РУБ Chemistry, Inorganic & Nuclear
Рубрики:
LIGHT-EMITTING-DIODES
   EFFICIENT ENERGY-TRANSFER
   EMISSION-TUNABLE PHOSPHOR
   EXCITED WHITE LEDS
   CRYSTAL-STRUCTURE
   LUMINESCENCE PROPERTIES
   Mn2+ PHOSPHOR
   COLOR TONE
   PHASE
   Eu2+
Аннотация: Cation substitution dependent tunable bimodal photoluminescence behavior was observed in the Ca3-xSrx(PO4)2:Eu2+ (0 ≤ x ≤ 2) solid solution phosphors. The Rietveld refinements verified the phase purity and whitlockite type crystal structure of the solid solutions. The tunable photoluminescence evolution was studied as a function of strontium content, over the composition range 0.1 ≤ x ≤ 2. In addition to the emission band peak at 416 nm in Ca3(PO4)2:Eu2+, the substitution of Ca2+ by Sr2+ induced the emerging broad-band peak at 493-532 nm. A dramatic red shift of the emission peak located in the green-yellow region was observed on an increase of x in the samples with 0.75 ≤ x ≤ 2.00. The two emission bands could be related to the EuOn-Ca9 and EuOn-Ca9-xSrx emitting blocks, respectively. The values for the two kinds of emitting blocks in the solid solutions can be fitted well with the observed intensity evolution of the two emission peaks.

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Держатели документа:
China Univ Geosci, Sch Mat Sci & Technol, Beijing 100083, Peoples R China
Univ Sci & Technol Beijing, Sch Mat Sci & Engn, Beijing 100083, Peoples R China
SB RAS, LV Kirensky Phys Inst, Lab Crystal Phys, Krasnoyarsk 660036, Russia
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 & Dielect Mat, Novosibirsk 630090, Russia
Univ Auckland, Dept Chem & Mat Engn, Auckland 1142, New Zealand

Доп.точки доступа:
Ji, H. P.; Huang, Z. H.; Xia, Zhiguo; Molokeev, M. S.; Молокеев, Максим Сергеевич; Atuchin, V. V.; Атучин, Виктор Валерьевич; Huang, S. F.
}
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Chemistry of vinylidene complexes. XX. Intramolecular carbonylation of vinylidene on the MnFe center: Spectroscopic and structural study. X-ray structure of the new trimethylenemethane type MnFe complex / A. B. Antonova [et al.] // J. Organomet. Chem. - 2011. - Vol. 696, Is. 4. - P. 963-970, DOI 10.1016/j.jorganchem.2010.10.035. - Cited References: 52. - This work was partially supported by the Presidium of the Russian Academy of Sciences (Program for Basic Research, Project No. 7.18) and Russian Foundation for Basic Research (Grant No. 09-03-90745-mob_st). Authors are grateful to Prof. N.A. Ustynyuk for useful discussions, Dr. E.A. Shor and Dr. A.M. Shor for giving the data of quantum chemical study. . - ISSN 0022-328X

РУБ Chemistry, Inorganic & Nuclear + Chemistry, Organic
Рубрики:
MOLECULAR-STRUCTURE
   ORGANOMETALLIC CHEMISTRY
   TRICARBONYL COMPLEXES
   UNSATURATED CARBENES
   METAL VINYLIDENES
   TRANSITION-METALS
   ORGANIC-SYNTHESIS
   CRYSTAL-STRUCTURE
   IRON TRICARBONYL
   MANGANESE
Кл.слова (ненормированные):
Manganese -- Iron -- Carbonyl complexes -- Heteronuclear vinylidene complexes -- Intramolecular vinylidene carbonylation -- Trimethylenemethane complexes
Аннотация: Reactions of Fe-2(CO)(9) with Cp(CO)(2)Mn=C=CHPh (1) and Cp(CO)(PPh3)Mn=C=CHPh (3) gave the heterometallic trimethylenemethane complexes eta(4)-{C[Mn(CO)(2)Cp](CO)CHPh}Fe(CO)(3) (2) and eta(4)-{C[Mn(CO)(PPh3)Cp](CO)CHPh}Fe(CO)(3) (4), respectively. The formation of the benzylideneketene [PhHC=C=C=O] fragment included in complexes 2 and 4 occurs via intramolecular coupling of the carbonyl and vinylidene ligands. The structures of 3 and 4 were determined by single crystal XRD methods. The influence of the nature of the L ligands at the Mn atom on the structural and spectroscopic characteristics of eta(4)-{C[Mn(CO)(L)Cp](CO)CHPh}Fe(CO)(3) (L = CO (2), PPh3 (4)) is considered. According to the VT H-1 and C-13 NMR spectra, complex 2 reversibly transforms in solution into mu-eta(1):eta(1)-vinylidene isomer Cp(CO)(2)MnFe(mu-C=CHPh)(CO)(4) (2a), whereas complex 4 containing the PPh3 ligand is not able to a similar transformation. (C) 2010 Elsevier B.V. All rights reserved.

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Держатели документа:
Russian Acad Sci, Inst Chem & Chem Technol, Siberian Branch, Krasnoyarsk 660049, Russia
Russian Acad Sci, Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, AN Nesmeyanov Organoelement Cpds Inst, Moscow 119991, Russia

Доп.точки доступа:
Antonova, A. B.; Chudin, O. S.; Vasiliev, A. D.; Васильев, Александр Дмитриевич; Rubaylo, A. I.; Verpekin, V. V.; Sokolenko, W. A.; Pavlenko, N. I.; Semeikin, O. V.
}
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Effect of electron correlations on the structure of photoprotein substrates / S. G. Ovchinnikov [et al.] // JETP Letters. - 2010. - Vol. 91, Is. 9. - P. 490-493, DOI 10.1134/S0021364010090122. - Cited References: 14. - This work was supported by the Russian Foundation for Basic Research (project no. 07-04-00930-a), by the Presidium of the Russian Academy of Sciences (program "Molecular and Cellular Biology"), and by the Siberian Branch, Russian Academy of Sciences (project no. 2). . - ISSN 0021-3640

РУБ Physics, Multidisciplinary
Рубрики:
ANGSTROM RESOLUTION
   CRYSTAL-STRUCTURE
   AEQUORIN
   ENERGY
   OBELIN
   GAS
Аннотация: The electronic structure and total energy of various isomeric forms of coelenterazine and coelenteramide have been calculated by quantum chemistry methods both in the single-electron approximation and taking into account correlation effects. It has been shown that the inclusion of electron correlations makes it possible to obtain the structure of the coelenteramide close to the experimentally determined structure, as well as to choose the structure of the coelenterazine CLZ(1H) as the most probable isomeric form.

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Держатели документа:
[Ovchinnikov, S. G.
Tomilin, F. N.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
[Ovchinnikov, S. G.
Antipina, L. Yu.
Tomilin, F. N.
Kuzubov, A. A.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk 660036, Russian Federation
Siberian Federal University, Krasnoyarsk 660041, Russian Federation

Доп.точки доступа:
Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Antipina, L. Yu.; Tomilin, F. N.; Томилин, Феликс Николаевич; Kuzubov, A. A.; Кузубов, Александр Александрович
}
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    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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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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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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10.

    Electronic structure of β-RbNd(MoO4)2 by XPS and XES / V. V. Atuchin [et al.] // J. Phys. Chem. Solids. - 2015. - Vol. 77. - P. 101-108, DOI 10.1016/j.jpcs.2014.09.012. - Cited References: 52. - This study was partially supported by the Ministry of Education and Science of the Russian Federation and RFBR Grant 12-02-90806-mol_rf_nr. . - ISSN 0022-3697
   Перевод заглавия: Электронная структура b-RbNd(MoO4)2, исследованная при помощи РФЭС и РСМА

РУБ Chemistry, Multidisciplinary + Physics, Condensed Matter
Рубрики:
RAY-EMISSION-SPECTROSCOPY
   CRYSTAL-STRUCTURE
   PHOTOELECTRON-SPECTROSCOPY
   LUMINESCENCE PROPERTIES
   VIBRATIONAL PROPERTIES
   PHOTOEMISSION SPECTRA
   OPTICAL-PROPERTIES
   TERNARY MOLYBDATE
   AB-INITIO
   SYSTEM
Кл.слова (ненормированные):
Inorganic compounds -- Chemical synthesis -- Photoelectron spectroscopy -- X-ray diffraction -- Electronic structure
Аннотация: β-RbNd(MoO4)2 microplates have been prepared by the multistage solid state synthesis method. The phase composition and micromorphology of the final product have been evaluated by XRD and SEM methods. The electronic structure of β-RbNd(MoO4)2 molybdate has been studied employing the X-ray photoelectron spectroscopy (XPS) and X-ray emission spectroscopy (XES). For the molybdate, the XPS core-level and valence-band spectra, as well as XES bands representing energy distribution of the Mo 4d- and O 2p-like states, have been measured. It has been established that the O 2p-like states contribute mainly to the upper portion of the valence band with also significant contributions throughout the whole valence-band region. The Mo 4d-like states contribute mainly to a lower valence band portion

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Держатели документа:
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 & Dielect Mat, Novosibirsk 630090, Russia
Natl Acad Sci Ukraine, Frantsevich Inst Problems Mat Sci, UA-03142 Kiev, Ukraine
SB RAS, Baikal Inst Nat Management, Lab Oxide Syst, Ulan Ude 670047, Russia
SB RAS, Kirensky Inst Phys, Lab Crystal Phys, Krasnoyarsk 660036, Russia
SB RAS, Inst Semicond Phys, Lab Nanodiagnost & Nanolithog, Novosibirsk 630090, Russia

Доп.точки доступа:
Atuchin, V. V.; Khyzhun, O. Y.; Chimitova, O. D.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Gavrilova, T. A.; Bazarov, B. G.; Bazarova, J. G.; Ministry of Education and Science of the Russian Federation; RFBR [12-02-90806-mol_rf_nr]
}
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11.

    Electronic structure of β-RbSm(MoO4)2 and chemical bonding in molybdates / V. V. Atuchin [et al.] // Dalton Trans. - 2015. - Vol. 44, Is. 4. - P. 1805-1815, DOI 10.1039/c4dt03203a. - Cited References: 121. - VVA and ASA gratefully acknowledge the Ministry of Education and Science of the Russian Federation for financial support. ZL acknowledges the support by National Natural Science Foundation of China (11174297 and 11474292), the National Basic Research Project of China (2011CB922204), and Foundation of the Director of Technical Institute of Physics and Chemistry, CAS. The work was partially supported by RAS Project 24-29 and RFBR Grant 13-02-00825. . - ISSN 1477-9226. - ISSN 1477-9234
   Перевод заглавия: Электронная структура бета-RbSm(MoO4)2 и химическая связь в молибдатах

РУБ Chemistry, Inorganic & Nuclear
Рубрики:
RAY PHOTOELECTRON-SPECTROSCOPY
   CRYSTAL-STRUCTURE
   X-RAY
   NEUTRON-DIFFRACTION
   MAGNETIC-PROPERTIES
   PHASE-FORMATION
   CORE LEVELS
   2ND-HARMONIC GENERATION
   LUMINESCENCE PROPERTIES
   VIBRATIONAL PROPERTIES
Аннотация: Microcrystals of orthorhombic rubidium samarium molybdate, beta-RbSm(MoO4)(2), have been fabricated by solid state synthesis at T = 450 degrees C, 70 h, and at T = 600 degrees C, 150 h. The crystal structure has been refined by the Rietveld method in space group Pbcn with cell parameters a = 5.0984(2), b = 18.9742(6) and c = 8.0449(3) angstrom (R-B = 1.72%). Thermal properties of beta-RbSm(MoO4)(2) were traced by DSC over the temperature range of T = 20-965 degrees C, and the earlier reported β ↔ α phase transition at T similar to 860-910 degrees C was not verified. The electronic structure of beta-RbSm(MoO4) 2 was studied by employing theoretical calculations and X-ray photoelectron spectroscopy. It has been established that the O 2p-like states contribute mainly to the upper part of the valence band and occupy the valence band maximum, whereas the Mo 4d-like states contribute mainly to the lower part of the valence band. Chemical bonding effects have been analysed from the element core level binding energy data. In addition, it was found that the luminescence spectrum of beta-RbSm(MoO4)(2) is rather peculiar among the Sm3+ containing materials. The optical refractive index dispersion in beta-RbSm(MoO4)(2) was also predicted by the first-principles calculations.

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Держатели документа:
RAS, Inst Semicond Phys, Lab Opt Mat & Struct, SB, Novosibirsk 630090, Russia
Tomsk State Univ, Funct Elect Lab, Tomsk 634050, Russia
Novosibirsk State Univ, Lab Semicond & Dielectr Mat, Novosibirsk 630090, Russia
RAS, Kirensky Inst Phys, Lab Coherent Opt, SB, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia
RAS, Baikal Inst Nat Management, Lab Oxide Syst, SB, Ulan Ude 670047, Russia
Gen Res Inst Nonferrous Met, Beijing 100088, Peoples R China
RAS, Inst Semicond Phys, Lab Nanodiagnost & Nanolithog, SB, Novosibirsk 630090 90, Russia
RAS, Inst Semicond Phys, Lab Phys Bases Integrated Microelect, SB, Novosibirsk 630090 90, Russia
RAS, Kirensky Inst Phys, Lab Crystal Phys, SB, Krasnoyarsk 660036, Russia
RAS, Kirensky Inst Phys, Lab Mol Spect, SB, Krasnoyarsk 660036, Russia
Chinese Acad Sci, Tech Inst Phys & Chem, Beijing 100190, Peoples R China

Доп.точки доступа:
Atuchin, V. V.; Aleksandrovsky, A. S.; Александровский, Александр Сергеевич; Chimitova, O. D.; Diao, C. P.; Gavrilova, T. A.; Kesler, V. G.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Krylov, A. S.; Крылов, Александр Сергеевич; Bazarov, B. G.; Bazarova, J. G.; Lin, Z. S.; Ministry of Education and Science of the Russian Federation; National Natural Science Foundation of China [11174297, 11474292]; National Basic Research Project of China [2011CB922204]; Foundation of the Director of Technical Institute of Physics and Chemistry, CAS; RAS [24-29]; RFBR [13-02-00825]
}
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12.

    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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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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13.

Flerov, I. N.
Entropy and the mechanism of phase transitions in elpasolites / I. N. Flerov, M. V. Gorev // Phys. Solid State. - 2001. - Vol. 43, Is. 1. - P. 127-136, DOI 10.1134/1.1340198. - Cited References: 33 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
ORDERED PEROVSKITE PB2MGTEO6
   ELASTIC NEUTRON-DIFFRACTION
   THERMODYNAMIC PROPERTIES
   CUBIC PEROVSKITES
   CRYSTAL-STRUCTURE
   HIGH-RESOLUTION
   PB2MGWO6
   CSPBCL3
Аннотация: The phase transitions in series of crystals with the general formulas A(2)BB'X-6 (X = F, Cl, Br, or CN) and Pb2BB'O-6 that belong to the elpasolite family (space group Fm(3) over bar m) are analyzed. The influence of the size and the shape of cations and anions on the entropy and the mechanism of structural distortions is discussed. (C) 2001 MAIK "Nauka/Interperiodica".

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Держатели документа:
Russian Acad Sci, Siberian Div, Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
ИФ СО РАН
Kirenskii Inst. of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Gorev, M. V.; Горев, Михаил Васильевич; Флёров, Игорь Николаевич
}
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14.

Flerov, I. N.
Heat capacity and p-T phase diagrams of the ordered perovskites Pb2MgWO6 and Pb2CoWO6 / I. N. Flerov, M. V. Gorev, P. . Sciau // J. Phys.: Condens. Matter. - 2000. - Vol. 12, Is. 5. - P. 559-567, DOI 10.1088/0953-8984/12/5/304. - Cited References: 25 . - ISSN 0953-8984

РУБ Physics, Condensed Matter
Рубрики:
CRYSTAL-STRUCTURE
   X-RAY
   TRANSITIONS
   PRESSURE
Аннотация: The heat capacities of Pb2MgWO6 and Pb2CoWO6 and the effect of hydrostatic pressure on the phase transitions have been studied on powdered samples by means of an adiabatic calorimeter and DTA performed under pressure, respectively. Thermodynamic parameters, such as change of total excess entropy, latent hear and hysteresis of the phase transition temperature were determined. Entropies and p-T phase diagrams are discussed in connection with structural data.

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Держатели документа:
LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
CNRS, CEMES, F-31055 Toulouse, France
ИФ СО РАН
L V Kirensky Institute of Physics, 660036 Krasnoyarsk, Russian Federation
CEMES-CNRS, 29 rue Jeanne Marvig, 31055 Toulouse, France

Доп.точки доступа:
Gorev, M. V.; Горев, Михаил Васильевич; Sciau, P.; Флёров, Игорь Николаевич
}
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15.

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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16.

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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17.

Gorev, M. V.
Heat capacity and the p-T phase diagram of Pb2MgTeO6 elpasolite / M. V. Gorev, I. N. Flerov, P. . Sciau // Phys. Solid State. - 2001. - Vol. 43, Is. 2. - P. 345-349, DOI 10.1134/1.1349486. - Cited References: 17 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
ORDERED PEROVSKITE PB2MGTEO6
   CRYSTAL-STRUCTURE
   PB2COWO6
   PB2MGWO6
Аннотация: The heat capacity of Pb2MgTeO6 is measured in the temperature range 80-300 K. It is found that the heat capacity exhibits an anomaly associated with the phase transition at T-0 = 186.9 K. The thermodynamic parameters of the structural transformation are determined. The effect of hydrostatic pressure up to 0.5 GPa on the phase transition temperature is examined. (C) 2001 MAIK "Nauka/Interperiodica".

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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660036, Russia
CNRS, Ctr Mat Improvement & Struct Invest, F-31055 Toulouse, France
ИФ СО РАН
Kirenskii Inst. of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
CNRS Ctr. for Mat. I., Tuluza, 31055, France

Доп.точки доступа:
Flerov, I. N.; Флёров, Игорь Николаевич; Sciau, P.; Горев, Михаил Васильевич
}
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18.

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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19.

Heat capacity, entropy, dielectric properties and T–p phase diagram of (NH4)3TiF7 / E. I. Pogoreltsev [et al.] // J. Fluor. Chem. - 2014. - Vol. 168. - P. 247-250, DOI 10.1016/j.jfluchem.2014.10.016. - Cited References: 16. - This work was supported by the Russian Foundation for Basic Research (Grant no. 15-02-02009), 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). . - ISSN 0022-1139. - ISSN 1873-3328

РУБ Chemistry, Inorganic & Nuclear + Chemistry, Organic
Рубрики:
CRYSTAL-STRUCTURE
   TRANSITIONS
   FLUORIDES
   NH4F
Кл.слова (ненормированные):
Cubic fluorides -- Phase transitions -- Dielectric -- Phase diagram -- Calorimetry
Аннотация: Successive phase transitions G1 --> G2 --> G3 in the double salt (NH4)(3)TiF7 have been studied by detailed calorimetric, DTA under hydrostatic pressure and dielectric measurements. Rather large entropy jumps at phase transition points were found to be followed by large additional contributions associated with the temperature dependence of the excess heat capacity. The permittivity behaviour and the tangent of the dielectric losses proved the nonferroelectric nature of both transformations. Two triple-points were found on the temperature-pressure phase diagram, suggesting the existence of a hypothetical parent G0 = Pm-3m cubic phase. A direct transformation between high (G0) and low (G3) temperature cubic phases takes place at p > 0.41 GPa with a baric coefficient dT(G0) --> (G3)/dp = -40 K/GPa. (C) 2014 Elsevier B.V. All rights reserved.

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Держатели документа:
RAS, Siberian Dept, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660074, Russia
Krasnoyarsk State Agr Univ, Krasnoyarsk 660049, Russia
Russian Acad Sci, Far Eastern Dept, Inst Chem, Vladivostok 690022, Russia

Доп.точки доступа:
Pogoreltsev, E. I.; Погорельцев, Евгений Ильич; Flerov, I. N.; Флёров, Игорь Николаевич; Kartashev, A. V.; Карташев, Андрей Васильевич; Bogdanov, E. V.; Богданов, Евгений Витальевич; Laptash, N. M.; Russian Foundation for Basic Research [15-02-02009]; 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]
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20.

    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+ / N. N. Golovnev [et al.] // J. Coord. Chem. - 2016. - Vol. 69, Is. 6. - P. 957-965, DOI 10.1080/00958972.2016.1149168. - 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. . - ISSN 0095-8972
   Перевод заглавия: Влияние алкильных заместителей в 1,3-диэтил-2-2тиобарбитуровой кислоты на координационное окружение в M(H2O)2(1,3-диэтил-2-тиобарбутурат)2 M = Ca2+, Sr2+

РУБ Chemistry, Inorganic & Nuclear
Рубрики:
CRYSTAL-STRUCTURE
   2-THIOBARBITURIC ACID
   STRUCTURAL-CHARACTERIZATION
   THIOBARBITURIC ACID
   THERMAL-PROPERTIES
   HYDROGEN-BOND
   COMPLEXES
   DIFFRACTION
   NETWORKS
   POLYMERS
Кл.слова (ненормированные):
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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Держатели документа:
Department of Chemistry, Siberian Federal University, Krasnoyarsk, Russian Federation
Laboratory of Crystal Physics, Kirensky Institute of Physics, Krasnoyarsk, Russian Federation
Department of Physics, Far Eastern State Transport University, Khabarovsk, Russian Federation
Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, Novosibirsk, Russian Federation
Functional Electronics Laboratory, Tomsk State University, Tomsk, Russian Federation
Laboratory of Semiconductor and Dielectric Materials, Novosibirsk State University, Novosibirsk, Russian Federation

Доп.точки доступа:
Golovnev, N. N.; Головнёв, Николай Николаевич; Molokeev, M. S.; Молокеев, Максим Сергеевич; Samoilo, A. S.; Atuchin, V. V.
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