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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Molokeev M. S., Su, Binbin, Aleksandrovsky A. S., Golovnev, Nicolay N., Plyaskin M. E., Xia, Zhiguo
Заглавие : Machine learning analysis and discovery of zero-dimensional ns2 metal halides toward enhanced photoluminescence quantum yield
Место публикации : Chem. Mat. - 2022. - Vol. 34, Is. 2. - P.537-546. - ISSN 0897-4756, DOI 10.1021/acs.chemmater.1c02725. - ISSN 1520-5002(eISSN)
Примечания : 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
Предметные 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Grossman, Victoria G., Molokeev M. S., Bazarova, Jibzema G., Bazarov, Bair G., Sorokin, Nikolay, I
Заглавие : Structural, thermal and electrical studies of thallium-scandium-hafnium(zirconium) molybdates
Коллективы : Basic Project of BINM SB RAS [0273-2021-0008]; Government of the Russian Federation [075-15-2019-1886]
Место публикации : J. Solid State Chem. - 2022. - Vol. 307. - Ст.122832. - ISSN 0022-4596, DOI 10.1016/j.jssc.2021.122832. - ISSN 1095-726X(eISSN)
Примечания : 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
Предметные рубрики: POSITIVE ELECTRODE MATERIAL
CRYSTAL-STRUCTURE
IONIC-CONDUCTIVITY
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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Moshkina E. M., Eremin E. V., Velikanov D. A., Bovina A. F., Molokeev M. S., Seryotkin Y., Cherosov M., Batulin R., Nemtsev I. V., Bezmaternykh L. N.
Заглавие : Structural and magnetic alteration of Cu2GaBO5 forced by Mn3+ doping
Коллективы : Russian Science FoundationRussian Science Foundation (RSF) [21-72-00130]; Kazan Federal University [0671-2020-0 050]
Место публикации : J. Alloy. Compd. - 2022. - Vol. 902. - Ст.163822. - ISSN 0925-8388, DOI 10.1016/j.jallcom.2022.163822. - ISSN 1873-4669(eISSN)
Примечания : 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
Предметные рубрики: CRYSTAL-STRUCTURE
SUSCEPTIBILITY
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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Andreev O. V., Atuchin V. V., Aleksandrovsky A. S., Denisenko Y. G., Zakharov B. A., Tyutyunnik A. P., Habibullayev N. N., Velikanov D. A., Ulybin D. A., Shpindyuk D. D.
Заглавие : Synthesis, structure, and properties of EuLnCuSe3 (Ln = Nd, Sm, Gd, Er)
Коллективы : 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]
Место публикации : Crystals. - 2022. - Vol. 12, Is. 1. - Ст.17. - ISSN 2073-4352(eISSN), DOI 10.3390/cryst12010017
Примечания : 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)
Предметные рубрики: RARE-EARTH
CRYSTAL-STRUCTURE
MAGNETIC-PROPERTIES
CHALCOGENIDES
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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Knyazev Yu. V., Kazak N. V., Zhandun V. S., Bartolome J., Arauzo A., Belskaya N. A., Bayukov O. A., Bezmaternykh L. N., Ovchinnikov S. G.
Заглавие : Electronic and magnetic states of Fe ions in Co2FeBO5
Коллективы : 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]
Место публикации : Dalton Trans. - 2021. - Vol. 50, Is. 28. - P.9735-9745. - ISSN 1477-9226, DOI 10.1039/d1dt00125f. - ISSN 1477-9234(eISSN)
Примечания : 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)
Предметные 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kveglis, Ludmila I., Noskov, Fedor M., Volochaev M. N., Nyavro, Alexander V., Filarowski, Aleksander
Заглавие : Magnetic properties of nickel-titanium alloy during martensitic transformations under plastic and elastic deformation
Место публикации : Symmetry. - 2021. - Vol. 13, Is. 4. - Ст.665. - ISSN 2073-8994(eISSN), DOI 10.3390/sym13040665
Примечания : Cited References: 61
Предметные рубрики: NITI SHAPE-MEMORY
CRYSTAL-STRUCTURE
WAVE MECHANICS
TRANSITIONS
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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Denisova L. T., Molokeev M. S., Kargin, Yu F., Ryabov V. V., Chumilina L. G., Belousova, N., V, Denisov V. M.
Заглавие : Structure and thermodynamic properties of the DyGaTi2O7 and EuGaTi2O7 titanates
Коллективы : Russian Federation Ministry of Science and Higher Education [FSRZ-2020-0013]
Место публикации : Inorg. Mater. - 2021. - Vol. 57, Is. 7. - P.733-740. - ISSN 0020-1685, DOI 10.1134/S0020168521070050. - ISSN 1608-3172(eISSN)
Примечания : 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
Предметные рубрики: CRYSTAL-STRUCTURE
MAGNETIC-PROPERTIES
STATE
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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Patrin G. S., Mataev M. M., Abdraimova M. R., Tursinova, Zh. I., Kezdikbaeva A. T., Shiyan Ya. G., Plekhanov V. G.
Заглавие : Magnetic properties of the DyMn2O5-Mn3O4 nanoparticle composite
Коллективы : 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]
Место публикации : Tech. Phys. - 2021. - Vol. 66, Is. 4. - P.635-641. - ISSN 1063-7842, DOI 10.1134/S1063784221040137. - ISSN 1090-6525(eISSN)
Примечания : 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
Предметные 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Deng, Chenkai, Hao, Shiqiang, Liu, Kunjie, Molokeev M. S., Wolverton, Christopher, Fan, Liubing, Zhou, Guojun, Chen, D.a., Zhao, Jing, Liu, Quanlin
Заглавие : Broadband light emitting zero-dimensional antimony and bismuth-based hybrid halides with diverse structures
Коллективы : 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]
Место публикации : J. Mater. Chem. C. - 2021. - Vol. 9, Is. 44. - P.15942-15948. - ISSN 2050-7526, DOI 10.1039/d1tc04198c. - ISSN 2050-7534(eISSN)
Примечания : 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
Предметные 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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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Grossman, Victoria G., Bazarova J. G., Molokeev M. S., Bazarov B. G.
Заглавие : Thallium ionic conductivity of new thallium indium hafnium molybdate ceramics
Коллективы : RFBRRussian Foundation for Basic Research (RFBR) [0339-2016-0007]; [18-08-00799]; [18-03-00557]
Место публикации : Ionics. - 2020. - Vol. 26. - P.6157-6165. - ISSN 0947-7047, DOI 10.1007/s11581-020-03739-7. - ISSN 1862-0760(eISSN)
Примечания : 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
Предметные рубрики: POSITIVE ELECTRODE MATERIAL
CRYSTAL-STRUCTURE
TRIPLE MOLYBDATE
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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