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1.
Инвентарный номер: нет.
   
   Э 45


   
    Электронная структура и магнитные состояния кристаллической и фуллереноподобной форм дихлорида никеля NiCl2 [] / А. Н. Еняшин, Н. И. Медведева, Ю. Е. Медведева, А. Л. Ивановский // Физика твердого тела. - 2005. - Т. 47, N 3. - 509-511: ил. - Библиогр.: с. 511 (12 назв.) . - ISSN 0367-3294
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
NiCl2 -- ЭЛЕКТРОННАЯ СТРУКТУРА -- СТРУКТУРА ЭЛЕКТРОННАЯ -- ДИХЛОРИД НИКЕЛЯ -- СПИНОВАЯ ПЛОТНОСТЬ -- ПЛОТНОСТЬ СПИНОВАЯ -- МАГНИТНЫЕ СВОЙСТВА -- СВОЙСТВА МАГНИТНЫЕ -- КРИСТАЛЛЫ -- ФУЛЛЕРЕНЫ -- НАНОЧАСТИЦЫ
Аннотация: В рамках функционала локальной спиновой плотности (LSDA) изучены электронная структура и магнитные свойства кристаллической и фуллереноподобной форм дихлорида никеля NiCl2. Показано, что учет магнитного упорядочения позволяет воспроизвести запрещенную щель в зонном спектре NiCl2, а метамагнитная природа дихлорида (переход АФМ -> ФМ в слабом поле) объясняется малой (0.025 eV/cell) разностью полных энергий ферромагнитной и антиферромагнитной фаз. Полиэдрические трехслойные наночастицы NiCl2 являются магнитными (магнитные моменты Ni составляют 2.0-2.3muB). Для изоструктурных наночастиц FeCl2 магнитные моменты Fe возрастают до 4.2-4.5muB, тогда как частицы CdCl2 немагнитны. Анализ межатомных взаимодействий указывает на возможность отклонения состава дихлоридных фуллереноподобных наночастиц от \glqq стехиометрического\grqq 1 : 2

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2.
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   Г 96


    Гусев, А. И.
    Сверхструктуры Ti2O5 кубического монооксида титана / А. И. Гусев // Журнал экспериментальной и теоретической физики. - 2013. - Т. 144, № 2. - С. 340-357 : ил. - Библиогр.: с. 356-357 (40 назв.)
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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
МОНООКСИД ТИТАНА -- НЕСТЕХИОМЕТРИЯ
Аннотация: A cubic model is proposed for the Ti5O5 (Ti5 O5 ≡ Ti90 18O90 18) superstructure of nonsto ichiometric titanium monoxide TixOz with double imperfection. The unit cell of the cubic Ti5O5 superstruc ture has the threefold lattice parameter of the unit cell of the basis disordered B1 structure of TixOz monoxide and belongs to space group Pm m. The channel of the disorder–order transition, i.e., TixOz (space groupFm m)–Ti5O5 (space group Pm m), includes 75 superstructure vectors of seven stars {k10}, {k7}, {k6(1)}, {k6(2)}, {k4(1)}, {k4(2)}, and {k1}. The distribution functions of Ti and O atoms over the sites of the cubic Ti5O5 superstructure are calculated. A comparison of the X ray and electron diffraction data obtained for ordered TiO1.087 monoxide with the theoretical simulation results supports the existence of the cubic Ti5O5 super structure. The cubic (space group Pm m) Ti5O5 superstructure is shown to be a high temperature structure relative to the well known monoclinic (space group C2/m) superstructure of the same type

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3.
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   В 75


    Воробьев, Ю. П.
    Дефекты элементарной ячейки и магнитное разупорядочениев гранатах Y3-xCaxFe5-xMxO12 (M = Si, Ge) [] = Defects of an Elementary Cell and Magnetic Disordering of Yttrium-Iron Garnet by Incorporated of Nonmagnetic Irons Ca, Si, Ge / Ю. П. Воробьев, В. Г. Бамбуров // Доклады Академии наук. - 2000. - Т. 375, N 6. - С. 786-790. - Библиогр.: 15 назв. . - ISSN 0869-5652
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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ЯЧЕЙКИ ЭЛЕМЕНТАРНЫЕ -- ДЕФЕКТЫ ЭЛЕМЕНТАРНЫХ ЯЧЕЕК -- РАЗУПОРЯДОЧЕНИЕ МАГНИТНОЕ -- ГРАНАТЫ ЖЕЛЕЗОИТТРИЕВЫЕ -- ИТТРИЙ -- КАЛЬЦИЙ -- ЖЕЛЕЗО -- КРЕМНИЙ -- ГЕРМАНИЙ -- АНАЛИЗ ТЕРМОДИНАМИЧЕСКИЙ -- ГРАНАТООБРАЗОВАНИЕ -- МОДЕЛИРОВАНИЕ КРИСТАЛЛОХИМИЧЕСКОЕ -- НЕСТЕХИОМЕТРИЯ ГРАНАТОВ -- РЕШЕТКА КРИСТАЛЛИЧЕСКАЯ -- Y -- МАГНИТНОЕ РАЗУПОРЯДОЧЕНИЕ -- Ca -- ЖЕЛЕЗОИТТРИЕВЫЕ ГРАНАТЫ -- Fe -- ТЕРМОДИНАМИЧЕСКИЙ АНАЛИЗ -- Si -- КРИСТАЛЛИЧЕСКАЯ РЕШЕТКА -- Ge -- ЭЛЕМЕНТАРНЫЕ ЯЧЕЙКИ

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4.
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   V 92


    Vorob'ev, Yu. P.
    Unit Cell Defects and Magnetic Disordering in Garnets Y3 – xCaxFe5 – xMxO12 (M / Yu. P. Vorob'ev, V. G. Bamburov // Doklady Physical Chemistry. - 2000. - vol. 375, № 4-6. - P258-262 : il. - Bibliogr. : p. 262 (15 ref.)
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Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ГРАНАТЫ МНОГОКОМПОНЕНТНЫЕ -- ДЕФЕКТЫ ЯЧЕЙКИ -- СТРУКТУРА КРИСТАЛЛИЧЕСКАЯ

\\\\Expert2\\nbo\\Doklady Physical Chemistry\\2000, V. 375, N 4-6, p. 258-262.pdf
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5.
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   V 86


    Volkov, V. L.
    Thermal expansion and electrical conductivity of M4±xV6O16±x (M = K, Rb, Cs) polyvanadates [Text] / V. L. Volkov, N. V. Podval'naya // Inorganic Materials. - 2008. - Vol. 44, № 2. - P176-180. - Библиогр.: с. 179-180 (11 назв.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ТЕРМИЧЕСКОЕ РАСШИРЕНИЕ -- ПОЛИВАНАДАТЫ -- ЭЛЕКТРОПРОВОДНОСТЬ -- СТЕХИОМЕТРИЯ
Аннотация: The thermal expansion coefficient of the M4±xV6O16±x(M = K, Rb, Cs) polyvanadates is a nonmonotonic function of temperature, with sharp minima at 663, 558, and 713 K, respectively, which are accompanied by no changes in cell symmetry (tetragonal) or a /c axial ratio. The polyvanadates are shown to be ionic–electronic conductors. The activation energy for electronic conduction in the three polyvanadates is 0.43±0.02eV. In the range 675–740 K, the conductivity of K4.2V6O16.2 shows metallic behavior. Rubidium polyvanadate has a narrower temperature range of unactivated conduction, and Cs3.8V6O15.8 has no such range. The conclusion is made that these phases undergo cation disordering due to deviations from the M4V6O16 stoichiometry

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6.
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   V 86


    Volkov, V. L.
    Ionic Conductivity of (PbOH)2V12O31 · nH2O / V. L. Volkov, G. S. Zakharova // Inorganic Materials. - 2003. - Vol. 39, № 11. - P. 1188-1191 : il. - Bibliogr. : p. 1191 (5 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ИОННАЯ ПРОВОДИМОСТЬ -- ТЕРМООБРАБОТКА -- ПОЛИВАНАДАТЫ -- ЗОЛЬ-ГЕЛЬ МЕТОД
Аннотация: The 333-K complex impedance and temperature-dependent 10-kHz electrical conductivity of the cell Ni|(PbOH)2V12O31 · nH2O|Ni were measured. The results demonstrate that heat treatment changes the conductivity of (PbOH)2V12O31 · nH2O. After the removal of hydrate water, the activation energy for conduction in the range 203–485 K is 0.27 eV. The polarization resistance of the Ni electrodes is 31% of the total resistance of the cell at 296 K and is nearly zero above 303 K. The potential of the system lead polyvanadate/lead varies linearly with the Pb2+ concentration in aqueous Pb(NO3)2 solutions

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7.
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   V 18


    Valeeva, A. A.
    Ordering of Cubic Titanium Monoxide into Monoclinic Ti5O5 / A. A. Valeeva, A. A. Rempel, A. I. Gusev // Inorganic Materials. - 2001. - Vol. 37, № 6. - P. 603-612 : il. - Bibliogr. : p. 611-612 (30 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
МОНООКСИД ТИТАНА -- НЕСТЕХИОМЕТРИЯ
Аннотация: The structures of ordered and disordered cubic TixOz= TiOy (y = z/x) phases containing both Ti and O vacancies were studied by x-ray diffraction. The results demonstrate that annealing TiOy with y = 0.9–1.1 below 1300 K leads to the formation of a monoclinic ordered Ti5O5 phase (sp. gr. C2/m (A12m/1)). Symmetry analysis of the monoclinic Ti5O5 superstructure indicates that the TiOy–Ti5O5 ordering transition is defined by the {k10} Lifshits and {k4} and {k1} non-Lifshits wavevector manifolds. The ordering is shown to be a firstorder transition accompanied by a decrease in the unit-cell volume of the parent lattice. The Ti and O distribution functions in titanium monoxide are calculated, and the Ti- and O-site near-neighbor environments in the monoclinic Ti5O5 superstructure are identified. The region of possible long-range-order parameters is outlined

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8.
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   T 44


   
    Thermodynamics of the Movable Oxygen and Conducting Properties of the Solid Solution YBa2Cu3.xCOxO6+delta at High Temperatures / M. V. Patrakeev, E. B. Mitberg, A. A. Lakhtin, I. A. Leonidov, V. L. Kozhevnikov, K. R. Poeppelmeier // Ionics. - 1998. - Vol. 4, № 3-4. - P. 191-199 : il. - Bibliogr. : p. 199 (24 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ИТТРИЙ-БАРИЕВЫЕ КУПРАТЫ -- ДОПИРОВАНИЕ -- КОБАЛЬТ -- ТЕРМОДИНАМИКА -- РАСТВОРЫ ТВЕРДЫЕ
Аннотация: High precision coulometric measurements of the equilibrium oxygen content in the solid solution YBa2Cu3_xCOxO6+delta, where x = 0, 0.2, 0.4, 0.6 and 0.8, were carded out using a double-cell technique in the temperature range 600 - 850 ~ and at oxygen pressure varying between 10 .5 and 1 atm. The data were employed to determine the partial molar enthalpy and entropy of the movable oxygen depending on 8 and x. The electrical conductivity and thermopower were also measured in the same range of the external parameters, and their dependence on the oxygen concentration was determined at different cobalt content. The data reveal several types of oxygen sites participating in the gas-solid equilibrium. The behavior of thermodynamic functions is indicative of the partial ordering of the complex species which form the structural layer Cu1-xCoxOdelta with variable content of oxygen and cobalt. It was shown that replacement of copper by cobalt does not result in appearance of the electronic charge carriers. The behavior of the thermopower and electric conductivity was explained with a narrow band model. The energy change with 8 and x of the p-band, which dominates the conductivity, was found to follow the respective change in the oxygen partial enthalpy. Thus, electronic carriers in the layered structure of the cuprate are strongly influenced by the labile oxygen ions

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9.
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   T 44


   
    Thermally Activated Transformations in Stable and Metastable Copper(II) Pyrovanadate Polymorphs / M. V. Rotermel', T. I. Krasnenko, S. A. Petrova, R. G. Zakharov // Russian Journal of Inorganic Chemistry. - 2009. - Vol. 54, № 1. - P22-26 : il. - Bibliogr. : p. 26 (13 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
МЕДЬ ДВУХВАЛЕНТНАЯ -- ПИРОВАНАДАТ МЕДИ
Аннотация: The structural transformations of α- and β'-Cu2V2O7 phases over the entire temperature range of their existence and α--> β'-Cu2V2O7 and β'--> β-Cu2V2O7 polymorphic transitions in α-Cu2V2O7 are described from the crystal-chemical standpoint. Variations in the parameters of the polyhedral blocks of the α-Cu2V2O7 structure implies that the greatest deformations occur with a negative and near-zero bulk thermal expansion in the range from room temperature to 400°C. The compression and rotation of vanadium–oxygen diortho groups is accompanied by unbending of zigzag copper–oxygen chains, with the distances between them unchanged, which is the reason for the anomalous volume expansion of the structure. Thermal distortion of β'-Cu2V2O7 is insignificant. The thermal expansion coefficients (TECs) of unit cell parameters are as follows: αa = −1.36 × 10–5 1/K, αb = 1.95 × 10–5 1/K, αc = 1.37 × 10–5 1/K, αβ = –0.18 × 10–5 1/K, and αV = 1.93 × 10–5 1/K. We demonstrate that the low-temperature Cu2V2O7 phase can be formed without admixtures of metastable β-Cu2V2O7 upon slow cooling (at about 1 K/min) of the high-temperature phase

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10.
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   S 98


   
    Synthesis, Structure, and Properties of V2O3(XO4)2 (X = S, Se) / A. P. Tyutyunnik, V. N. Krasil'nikov, V. G. Zubkov, L. A. Perelyaeva, I. V. Baklanova // Russian Journal of Inorganic Chemistry. - 2010. - Vol. 55, № 4. - P501-507 : il. - Bibliogr. : p. 507 (14 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ОКСИД ВАНАДИЯ -- СУЛЬФАТ ВАНАДИЯ
Аннотация: Compounds described as V2O3(XO4)2, where X = S or Se, were prepared from vanadium(V) oxide mixtures with concentrated sulfuric and selenic acids. The physicochemical properties of the products were studied; for V2O3(SeO4)2, the crystal structure was determined by powder X ray diffraction and neutron diffraction, and its key differences from the structure of V2O3(SO4)2 were identified. V2O3(SeO4)2 crystallizes in the monoclinic system with the unit cell parameters a = 15.3831(2) Å, b = 5.54096(5) Å, c = 9.71644(7) Å, β =111.886(1)°, V = 768.51 Å3, space group C2/c

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11.
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   S 98


   
    Synthesis, Structure, and Properties of M3VO2(SO4)2 (M = Rb, Cs) / V. N. Krasil'nikov, A. P. Tyutyunnik, V. G. Zubkov, I. F. Berger, L. A. Perelyaeva, I. V. Baklanova // Russian Journal of Inorganic Chemistry. - 2010. - Vol. 55, № 9. - P1331-1338 : il. - Bibliogr. : p. 1338 (27 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ВАНАДИЙ ПЯТИВАЛЕНТНЫЙ -- КАТАЛИЗАТОРЫ
Аннотация: Vanadium(V) complexes of general composition M3VO2(SO4)2 (M = Rb, Cs) were synthesized by a solid state route. The individuality of the synthesized compounds was proved by X ray and neutron diffraction, vibrational spectroscopy, and microscopic analysis. The X-ray diffraction patterns of M3VO2(SO4)2 were indexed to fit the monoclinic system (space group P2/c, Z = 4) with the following unit cell parameters: a =11.6487(2) Å, b = 8.4469(2) Å, c = 12.1110(2) Å, β = 109.483(1)°, V = 1123.43 Å3 (Rb); a = 12.0546(3) Å, b = 8.7706(2) Å, c = 12.6496(3) Å, β = 109.843(2)°, V = 1257.99 Å3 (Cs). In the crystal structure of M3VO2(SO4)2, [VO2(SO4)2]3– complex anions can be discerned in which the vanadium atom is surrounded by five oxygen atoms: two oxygen atoms form short terminal V–O bonds, and three oxygen atoms are from the two sulfato groups, one of which acts as a monodentate ligand and the other acts as a bidentate chelating ligand

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12.
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   S 98


   
    Synthesis, crystal structure and luminescent properties of pyrovanadatesA2CaV2O7 (A јRb, Cs) / V. G. Zubkov [et al.] // Solid State Sciences. - 2009. - Vol. 11. - P.726-732 : il. - Bibliogr. : p. 731-732 (29 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ОКСИВАНАДАТ РУБИДИЯ -- ОКСИВАНАДАТ ЦЕЗИЯ -- ПИРОВАНАДАТЫ -- ДИФРАКТОГРАММЫ ПОРОШКОВЫЕ -- ДИФРАКТОМЕТРИЯ РЕНТГЕНОВСКАЯ -- ДИФРАКЦИЯ ЭЛЕКТРОННАЯ -- ФОТОЛЮМИНЕСЦЕНЦИЯ
Аннотация: The novel vanadium oxides Rb2CaV2O7 and Cs2CaV2O7 have been prepared by solid-state reaction and their crystal structures determined and refined using X-ray, neutron powder and electron diffraction data. Rb2CaV2O7 and Cs2CaV2O7 are isostructural, crystallizing in space group P21/n with unit cell parameters: a= 13.8780(1), b = 5.96394(5), c = 10.3376(1) Е, beta = 104.960(1) and a= 14.0713(2),b = 6.0934(1), c=10.5944(1) A, beta = 104.608(1), respectively. Their crystal structures can be described as a framework of CaO6 octahedra and V2O7 pyrogroups with alkaline metals found in the tunnels formed. Photoluminescence (PL) and PL excitation spectra of the considered pyrovanadates have been studied in??the vacuum ultraviolet (VUV) to visible light (Vis) range as well as their pulse cathode luminescence (PCL) spectra and the kinetic parameters of PCL. In the PL and the PCL spectra of both pyrovanadates??recorded at T ј 300 K a broad band with maxima at 2.2, 2.4 eV and two shoulders (bands) at 2.0 and 2.58 eV have been observed. At Tј 10 K the band at 2.0 eV becomes the main band in the spectra. Two types of luminescence centers for each pyrovanadate, with very similar excitation bands at 3.75, 4.84, 6.2,??7.3 and 9.1 eV, have been found. The nature of the luminescence centers connected with the bands at 2.0,2.2, 2.4 and 2.58 eV is discussed

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13.
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   S 98


   
    Synthesis, Crystal and Electronic Structures, and Thermodynamic Characteristics of BaCe1 – xInxO3 – x/2 Solid Solutions / T. I. Chupakhina, N. I. Matskevich, G. V. Bazuev, N. A. Ovechkina, V. R. Galakhov, M. Raeckers, M. Neumann // Russian Journal of Inorganic Chemistry. - 2010. - Vol. 55, № 7. - P1002-1009 : il. - Bibliogr. : p. 1008-1009 (37 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ПЕРОВСКИТЫ -- ТВЕРДЫЕ РАСТВОРЫ -- ОКСИД ЦЕРИЯ
Аннотация: New perovskite oxide phases BaCe1 – xInxO3 – x/2 (x = 0.1–0.8) (space group Pbnm) have been synthesized. The unit cell volume of the resulting solid solutions monotonically decreases with an increase in the degree of substitution of indium for cerium due to the contraction of octahedra in perovskite blocks. The thermodynamic stability of the compound BaCe0.75In0.25O2.875 was studied by the solution calorimetry method, and barium cerates were shown to be thermodynamically stable with respect to binary oxides at room temperature. The structure of occupied and vacant states in BaCe1 – xInxO3 – x/2 was determined on the basis of X ray emission, absorption, and photoelectron spectra, and the energy gap was estimated at ~2 eV

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14.
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   S 98


   
    Synthesis and Physicochemical Study of M4Na2V10O28 · 10H2O (M = K, Rb, NH4) / V. N. Krasil'nikov, A. P. Shtin, L. A. Perelyaeva, I. V. Baklanova, A. P. Tyutyunnik, V. G. Zubkov // Russian Journal of Inorganic Chemistry. - 2010. - Vol. 55, № 2. - P162-166 : il. - Bibliogr. : p. 166 (6 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ДЕКАВАНАДАТЫ ДВОЙНЫЕ -- КРИСТАЛЛИЗАЦИЯ
Аннотация: The formation conditions and physicochemical properties of binary decavanadates M4Na2V10O28 · 10H2O (M = K, Rb, NH4), synthesized by crystallization from saturated solutions of the NaVO3–MH2AsO4–H2O systems, were studied by chemical analysis, X-ray powder diffraction, microscopy, thermogravimetry, and IR spectroscopy. To optimize the synthesis conditions of M4Na2V10O28 · 10H2O, the (1 – x)NaVO3 · 2H2O · xMH2AsO4–H2O (0.2 ≤ x ≤ 0.8) isomolar series method was applied to studying the interaction in the NaVO3–MH2AsO4–H2O systems (M = K, Rb, Cs) at the 0.4 mol/L total molar concentration of NaVO3 and MH2AsO4 in solutions. The studied M4Na2V10O28 · 10H2O compounds were shown to be isostructural with triclinic crystals (Z = 1, space group P ), and their unit cell parameters were estimated

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15.
Инвентарный номер: нет.
   
   S 90


   
    Study of the Re0.50Rh0.50 products of thermobaric treatment / S. A. Gromilov, T. V. D’yachkova, K. V. Yusenko, I. B. Kireenko, A. P. Tyutyunnik, Yu. G. Zainullin // Journal of Structural Chemistry. - 2009. - Vol. 50, № 2. - P306-311 : il. - Bibliogr. : p. 310-311 (20 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
РОДИЙ -- РЕНИЙ -- МИКРОТВЕРДОСТЬ -- РЕНТГЕНОФАЗОВЫЙ АНАЛИЗ -- ТЕРМОЛИЗ
Аннотация: The products of thermobaric treatment of the metastable Re0.50Rh0.50 nanocrystalline phase (a = 2.733(2) Å, c = 4.364(4) Å, space group P63/mmc, CSR ~5 nm) in a high-pressure chamber were studied. Storage of the phase at 2000C and 1.5 GPa for 3 min led to the formation of a fused particle (diam.~1 mm). The initial composition did not change, but the coherent scattering region (CSR) increased to 52 nm. An increase to 4 GPa in pressure also did not lead to a decomposition of the metastable Re0.50Rh0.50 phase, the unit cell parameters remained the same, and the size of the CSR increased by a factor of four

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16.
Инвентарный номер: нет.
   
   S 89


   
    Structural stability and ion transport in LaSr2Fe1-yCryO8+δ / V. L. Kozhevnikov, I. A. Leonidov, M. V. Patrakeev, J. A. Bahteeva // NATO Science Series II Mathematics, Physics and Chemistry, 2006, Volume 202, Fuel Cell Technologies State and Perspectives. - 2006. - Vol. 202: Fuel Cell Technologies State and Perspectives. - P149-155 : il. - Bibliogr. : p. 155 (2 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
КИСЛОРОДНАЯ ПРОВОДИМОСТЬ -- ЭЛЕКТРОННАЯ ПРОВОДИМОСТЬ -- ФЕРРИТЫ ЛАНТАН-СТРОНЦИЕВЫЕ -- ПЕРОВСКИТЫ
Аннотация: Ceramic samples of LaSr2Fe3-yCryO8+δ are characterized with X-ray powder diffraction and total conductivity measurements in the temperature range 750- 950°C and at oxygen partial pressures between 10-22 and 0.5 atm. It is shown that partial replacement of iron for chromium is an effective means to prevent structural transformation at the loss of oxygen. The isothermal ion conductivity is obtained from the analysis of the total conductivity, and it is shown to decrease with the increase in chromium doping to y = 0.6. However further increase in the chromium content to y = 1 results in an increase in the oxygen ion conductivity level. This behavior is explained with a model where the oxygen ions coordinated to chromium are not excluded entirely from the transport mechanism

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17.
Инвентарный номер: нет.
   
   S 61


   
    Simulation of the Structural, Electronic, and Magnetic Propertiesof Fe3C1 –xBxBorocementites / N. I. Medvedeva, I. R. Shein, O. Yu. Gutina, A. L. Ivanovskii // Physics of the Solid State. - 2007. - Vol. 49, № 12. - P. 2298-2302 : il. - Bibliogr. : p. 2301-2302 (15 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
БОРОЦЕМЕНТИТЫ -- ЭНТАЛЬПИЯ -- СВОЙСТВА МАГНИТНЫЕ -- СВОЙСТВА СТРУКТУРНЫЕ -- СВОЙСТВА ЭЛЕКТРОННЫЕ
Аннотация: The structural, electronic, and magnetic properties and the enthalpy of formation of iron borocementites Fe3C1 –xBx(x= 0, 0.25, 0.50, 0.75, 1.00) are analyzed using ab initio calculations in the framework of the electron density functional theory. It is found that the unit cell parameter a of the orthorhombic lattice increases linearly and the parameters b and c decrease as the boron concentration increases. The density of states at the Fermi level changes only slightly, and the main variations in the band structure occur in the region of the bottom of the valence bands. The magnetic moment of the iron atoms and the total magnetization and stability of the Fe3C1 –xBx phases increase linearly with an increase in the boron concentration

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18.
Инвентарный номер: нет.
   
   S 53


    Shein, I. R.
    Influence of lattice vacancies on the structural, electronic, and cohesive properties of niobium and molybdenum borides from first-principles calculations [Text] / I. R. Shein, A. L. Ivanovskii // Physical Review B: Condensed Matter and Materials Physics. - 2006. - Vol. 73, № 14. - P144108/1-144108/9. - Библиогр. : с. 144108/8 (55 назв.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
БОРИД МОЛИБДЕНА -- БОРИД НИОБИЯ -- ПЕРВОПРИНЦИПНЫЕ РАСЧЕТЫ
Аннотация: The influence of lattice vacancies on the structural, cohesive, and electronic properties of Nb and Mo borides were examined by means of the full-potential linearized augmented plane wave method and the generalized gradient approximation. The structural parameters, densities of states (DOS), charge distribution, heats of formations, and vacancy formation energies for metal-deficient hexagonal Nb1−xB2, Mo1−xB2 as well as for boron-deficient rhombohedral Mo2B5−y were obtained and compared with those for complete hexagonal NbB2, MoB2 and rhombohedral Mo2B5. We show that the presence of metal vacancies in hexagonal phases leads to (i) the decreasing of in-plane parameter a but increasing the interplane cell parameter c; (ii) well pronounced changes of near-Fermi DOS and the appearance of the novel vacancy states; and (iii) a substantial decrease in the stability of borides. On the contrary, in the case of Mo2B5 the appearance of the boron vacancies leads to enhancing of stability of a rhombohedral phase

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19.
Инвентарный номер: нет.
   
   S 53


    Shein, I. R.
    First principle prediction of vacancy-induced magnetism in non-magneticperovskite SrTiO3 / I. R. Shein, A. L. Ivanovskii // Physics Letters A. - 2007. - Vol. 371. - P. 155-159 : il. - Bibliogr. : p. 159 (32 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ВАКАНСИИ РЕШЕТОК -- СТРУКТУРА ЭЛЕКТРОННАЯ -- МАГНЕТИЗМ -- ПЕРОВСКИТЫ -- SrTiO3
Аннотация: A theoretical study of magnetization in non-magnetic cubic perovskite SrTiO3 induced by vacancies in Sr, Ti and oxygen sublattices is presented using the full-potential linear augmented plane wave (FP-LAPW) method within the generalized gradient approximation (GGA) for the exchange correlation potential. The results show that the oxygen and titanium vacancies lead to the magnetization of non-magnetic perovskite SrTiO3 due to the spin-polarization of valence states for the Ti and O atoms, nearest to these vacancies. In result the insulating SrTiO3 becomes metallic-like with magnetic moments (per cell) 1.30 мB and 3.54 мB for non-stoichiometric SrTiO3.д and SrTi1-deltaO, respectively. On the contrary, our calculations reveal that for Sr vacancy the non-magnetic state of perovskite is retained, whereas the electronic spectrum of Sr1-deltaTiO3 also adopts metallic-like type

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20.
Инвентарный номер: нет.
   
   S 53


    Shaikhlislamova, A. R.
    Li+/H+ Ion Exchange in Li3 – 2xNbxM2 – x(PO4)3 (M = In, Fe) Materials with a NASICON Structure / A. R. Shaikhlislamova, N. A. Zhuravlev, A. B. Yaroslavtsev // Russian Journal of Inorganic Chemistry. - 2010. - Vol. 55, № 1. - P18-22 : il. - Bibliogr. : p. 22 (13 ref.)
ББК 54
Рубрики: ХИМИЧЕСКИЕ НАУКИ
Кл.слова (ненормированные):
ИОННЫЙ ОБМЕН -- ПРОТОННАЯ ПРОВОДИМОСТЬ
Аннотация: H3 – 2xNbxM2 – x(PO4)3 (M = In, Fe) acid phosphates have been obtained by ion exchange from their lithium forms and X ray powder diffraction, impedance measurements, and 7Li and 1H NMR spectroscopy. The parameters of the hexagonal unit cell of the proton exchanged forms differ only slightly from those of the initial lithium compounds. According to 1H NMR data, the proton in the acid phosphates is not hydrated. The conductivity of the acid phosphates at high temperatures depends weakly on their composition and is ~1.7 × 10–7 S cm–1 at 620 K. The activation energy of conduction is 30–33 kJ/mol (430–770 K)

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