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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Krylov A. S., Goryainov S. V., Laptash N. M., Vtyurin A. N., Mel'nikova S. V., Krylova S. N.
Заглавие : Influence of the molecular groups ordering on structural phase transitions in (NH4)2WO2F4 crystal
Место публикации : Cryst. Growth Des.: American Chemical Society, 2014. - Vol. 14, Is. 1. - P.374-380. - ISSN 1528-7483, DOI 10.1021/cg400899m. - ISSN 1528-7505
Примечания : Cited References: 27. - This work was partly supported by the Russian Foundation for the Basic Research project no. 12-02-00056, no. 13-02-00825, and integration project SB RAS no. 28, SS-4828.2012.2.Published as part of the Crystal Growth & Design virtual special issue Anion-controlled New Inorganic Materials.
Предметные рубрики: RAMAN-SCATTERING
NEUTRON-SCATTERING
SOLID-STATE
OXYFLUORIDES
DISORDER
POLAR
ANION
Аннотация: Phase transitions of the (NH4)2WO2F 4 crystal were studied by Raman spectroscopy in the range from 10 to 350 K. The mechanism of two phase transitions at T1 = 201 and T 2 = 160 K was proposed. The significant spectra changes occur in the range corresponding to the W-O vibrations. The first temperature phase transition is due to the ordering of the quasi-octahedral groups [WO 2F4]2- and partial ordering of ammonium groups. Experimental data allow for attributing the first (T1 = 201 K) phase transition to the first order close to the tricritical point. The noticeable changes of the Raman spectrum have been found in the range corresponding to the ammonium vibrations below the temperature T2. The second phase transition is associated with the further ordering of ammonium groups. Room temperature (296 K) experiments have been carried out under high hydrostatic pressure up to 10 GPa. Above 2 GPa, new spectral features appear, allowing for the assumption of the existence of a new high-pressure phase of (NH 4)2WO2F4, which is mainly connected with ordering of the [WO2F4]2- quasi-octahedral groups.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Atuchin V. V., Isaenko L. I., Kesler V. G., Lin Z. S., Molokeev M. S., Yelisseyev A. P., Zhurkov S. A.
Заглавие : Exploration on anion ordering, optical properties and electronic structure in K3WO3F3 elpasolite
Место публикации : J. Solid State Chem. - 2012. - Vol. 187. - P.159-164. - ISSN 0022-4596, DOI 10.1016/j.jssc.2011.12.037
Примечания : Cited References: 50. - This study is partly supported by SB RAS Project No. 34. ZSL acknowledges the funding support of No. 91022036, 11174297, 2010CB630701, and 2011CB922204 in China. Authors also wish to thank V. D. Fokina for microcaloric measurements.
Предметные рубрики: PHASE-TRANSITIONS
CRYSTAL-GROWTH
FERROELECTRIC K3WO3F3
SOLID-STATE
OXYFLUORIDE
FLUORIDE
POLAR
CS
(NH4)(3)MOO3F3
APPROXIMATION
Anion ordering
Chemical routes
Elpasolite
First-priciples calculation
Forbidden band
Low temperatures
Non-linear optical coefficients
Nonlinear optical crystal
Optical transparency
Oxyfluorotungstate
Room temperature
Ключевые слова (''Своб.индексиров.''): oxyfluorotungstate--structure--nonlinear optical crystals--electronic and optical properties--first-principles calculations
Аннотация: Room-temperature modification of potassium oxyfluorotungstate, G(2)-K3WO3F3, has been prepared by low-temperature chemical route and single crystal growth. Wide optical transparency range of 0.3-9.4 mu m and forbidden band gap E-g=4.32 eV have been obtained for G(2)-K3WO3F3 crystal. Meanwhile, its electronic structure has been calculated with the first-principles calculations. The good agreement between the theorectical and experimental results have been achieved. Furthermore, G(2)-K3WO3F3 is predicted to possess the relatively large nonlinear optical coefficients. (C) 2012 Elsevier Inc. All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Atuchin V. V., Gavrilova T. A., Kesler V. G., Molokeev M. S., Aleksandrov K. S.
Заглавие : Low-temperature synthesis and structural properties of ferroelectric K 3WO3F3 elpasolite
Место публикации : Chem. Phys. Lett. - 2010. - Vol. 493, Is. 1-3. - P.83-86. - ISSN 0009-2614, DOI 10.1016/j.cplett.2010.05.023
Примечания : Cited References: 37
Предметные рубрики: PEROVSKITE-LIKE OXYFLUORIDES
CORE-LEVEL SPECTROSCOPY
PHASE-TRANSITIONS
SOLID-STATE
ELECTRON-DIFFRACTION
DIFFUSE-SCATTERING
RHEED ANALYSIS
POLAR
BEHAVIOR
(NH4)(3)TIOF5
Ключевые слова (''Своб.индексиров.''): chemical synthesis--elpasolite--ferroelectric phase transition--fluorine atoms--low temperature synthesis--low temperatures--oxyfluorides--partial ordering--room temperature--sem--space groups--structure parameter--xrd--chemical properties--ferroelectric materials--ferroelectricity--fluorine--oxygen--phase transitions--rietveld method--single crystals--synthesis (chemical)--x ray photoelectron spectroscopy--x ray powder diffraction--scanning electron microscopy
Аннотация: Low-temperature ferroelectric G2 polymorph of K3WO 3F3 has been prepared by chemical synthesis. Structural and chemical properties of the final product have been evaluated with X-ray powder diffraction (XRD), scanning electron microscopy (SEM) and X-ray photoelectron spectroscopy (XPS). Structure parameters of G2-K 3WO3F3 are refined by the Rietveld method from XRD data measured at room temperature (space group Cm, Z = 2, a = 8.7350(3), b = 8.6808(5), c = 6.1581(3), ? = 135.124(3), V = 329.46(3) 3; RB = 2.47%). Partial ordering of oxygen and fluorine atoms has been found over anion positions. Mechanism of ferroelectric phase transition in A2BMO3F3 oxyfluorides is discussed. В© 2010 Elsevier B.V. All rights reserved.
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