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    Exploration on anion ordering, optical properties and electronic structure in K3WO3F3 elpasolite / V. V. Atuchin [et al.] // J. Solid State Chem. - 2012. - Vol. 187. - P. 159-164, DOI 10.1016/j.jssc.2011.12.037. - 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. . - ISSN 0022-4596
   Перевод заглавия: Исследование анионного упорядочения, оптических свойств и электронной структуры в эльпасолите K3WO3F3

РУБ Chemistry, Inorganic & Nuclear + Chemistry, Physical + Chemical modification + Electronic structure + Optical properties + Potassium + Structure (composition)
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
Кл.слова (ненормированные):
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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Держатели документа:
[Lin, Z. S.] Chinese Acad Sci, Tech Inst Phys & Chem, Beijing 100190, Peoples R China
[Atuchin, V. V.] SB RAS, Lab Opt Mat & Struct, Inst Semicond Phys, Novosibirsk 630090, Russia
[Isaenko, L. I.
Yelisseyev, A. P.
Zhurkov, S. A.] SB RAS, Lab Crystal Growth, Inst Geol & Mineral, Novosibirsk 630090, Russia
[Kesler, V. G.] Russian Acad Sci, Inst Semicond Phys, Lab Phys Principles Integrated Microelect, Novosibirsk 630090, Russia
[Molokeev, M. S.] SB RAS, Lab Crystal Phys, Inst Phys, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Atuchin, V. V.; Isaenko, L. I.; Kesler, V. G.; Lin, Z. S.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Yelisseyev, A. P.; Zhurkov, S. A.
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Influence of the molecular groups ordering on structural phase transitions in (NH4)2WO2F4 crystal / A. S. Krylov [et al.] // Cryst. Growth Des. - 2014. - Vol. 14, Is. 1. - P. 374-380, DOI 10.1021/cg400899m. - 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. . - ISSN 1528-7483. - ISSN 1528-7505

РУБ Chemistry, Multidisciplinary + Crystallography + Materials Science, Multidisciplinary
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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Держатели документа:
Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia
Inst Geol & Mineral SB RAS, Novosibirsk 630090, Russia
Inst Chem FEB RAS, Vladivostok 690022, Russia

Доп.точки доступа:
Krylov, A. S.; Крылов, Александр Сергеевич; Goryainov, S. V.; Laptash, N. M.; Vtyurin, A. N.; Втюрин, Александр Николаевич; Mel'nikova, S. V.; Мельникова, Светлана Владимировна; Krylova, S. N.; Крылова, Светлана Николаевна
}
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    Crystal and local structure refinement in Ca2Al3O6F explored by X-ray diffraction and Raman spectroscopy / Z. G. Xia [et al.] // Phys. Chem. Chem. Phys. - 2014. - Vol. 16, Is. 13. - P. 5952-5957, DOI 10.1039/c3cp53816h. - Cover illustration: Graphical abstract from this article. - Cited References: 34. - This present work was supported by the National Natural Science Foundations of China (Grant No. 51002146, 51272242), 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), and this study was also partially supported by SB RAS, Grant 28.13. Part of the work was supported by the National Science Council of Taiwan under contract No. NSC 101-2113-M-002-014-MY3. . - ISSN 1463-9076. - ISSN 1463-9084
   Перевод заглавия: Уточнение кристаллической и локальной структуры в Ca2Al3O6F при помощи рентгеновской дифракции и Рамановской спектроскопии

РУБ Chemistry, Physical + Physics, Atomic, Molecular & Chemical
Рубрики:
EMITTING OXYFLUORIDE PHOSPHOR
   PHASE-TRANSITIONS
   SOLID-STATE
   FLUORIDES
   DIODES
Аннотация: We present a combined structural analysis on the powder of the Ca2Al3O6F phase using X-ray diffraction (XRD) and Raman spectroscopy techniques. The crystal structure of Ca2Al3O6F has been refined in the rhombohedral system, R space group, a = 17.3237(7) Å, c = 7.00017(4) Å, V = 1819.38(2) Å3, Z = 6. The Ca2Al3O6F phase consists of almost ideal AlO4 tetrahedrons linked through corners, Ca2+ ions in voids, and F− ions disordered over 6 sites around the Ca2 ion. The two different Ca sites have also been verified by the photoluminescence spectrum and decay curves using Eu2+ as the probe ion substituted onto the Ca2+ sites. A lattice dynamics simulation based on the simplified version of the Born–Karman potential model has been produced. Calculated Raman phonon modes agree qualitatively well with the experimental data. The calculations show that the strong line at 538 cm−1 (Ag) corresponds to the vibrational mode of a six-membered AlO4 tetrahedrons ring, and the line at 572 cm−1 (Ag) corresponds to the full symmetric vibration of fluorine atoms in the ab crystal plane.

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Держатели документа:
China Univ Geosci, Sch Mat Sci & Technol, Beijing 100083, Peoples R China
SB RAS, LV Kirensky Phys Inst, Lab Crystal Phys, Krasnoyarsk 660036, Russia
SB RAS, LV Kirensky Phys Inst, Lab Mol Spect, Krasnoyarsk 660036, Russia
SB RAS, Inst Semicond Phys, Lab Opt Mat & Struct, Novosibirsk 630090 90, Russia
Natl Taiwan Univ, Dept Chem, Taipei 10617, Taiwan
Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China

Доп.точки доступа:
Xia, Zhiguo; Molokeev, M. S.; Молокеев, Максим Сергеевич; Oreshonkov, A. S.; Орешонков, Александр Сергеевич; Atuchin, V. V.; Liu, R. S.; Dong, C.
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    Low-temperature synthesis and structural properties of ferroelectric K 3WO3F3 elpasolite / V. V. Atuchin [et al.] // Chem. Phys. Lett. - 2010. - Vol. 493, Is. 1-3. - P. 83-86, DOI 10.1016/j.cplett.2010.05.023. - Cited References: 37 . - ISSN 0009-2614
Рубрики:
PEROVSKITE-LIKE OXYFLUORIDES
   CORE-LEVEL SPECTROSCOPY
   PHASE-TRANSITIONS
   SOLID-STATE
   ELECTRON-DIFFRACTION
   DIFFUSE-SCATTERING
   RHEED ANALYSIS
   POLAR
   BEHAVIOR
   (NH4)(3)TIOF5
Кл.слова (ненормированные):
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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Держатели документа:
Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, SB RAS, Novosibirsk 630090, Russian Federation
Laboratory of Nanolithography and Nanodiagnostics, Institute of Semiconductor Physics, SB RAS, Novosibirsk 630090, Russian Federation
Laboratory of Physical Principles for Integrated Microelectronics, Institute of Semiconductor Physics, SB RAS, Novosibirsk 630090, Russian Federation
Laboratory of Crystal Physics, Institute of Physics, SB RAS, Krasnoyarsk 660036, Russian Federation

Доп.точки доступа:
Atuchin, V. V.; Gavrilova, T. A.; Kesler, V. G.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Aleksandrov, K. S.; Александров, Кирилл Сергеевич
}
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Thermal expansion, phase diagrams and barocaloric effects in (NH4)(2)NbOF5 / M. . Gorev [et al.] // J. Phys.: Condens. Matter. - 2010. - Vol. 22, Is. 18. - Ст. 185901, DOI 10.1088/0953-8984/22/18/185901. - Cited References: 17. - This work was supported in part by the Krasnoyarsk Regional Foundation for Support of Scientific and Scientific-Technological Investigations and RFBR in the framework of project 'Siberia' (Grant No. 09-02-98001), and the Council on Grants from the President of the Russian Federation for Support of Leading Scientific Schools (project No. Nsh-1011.2008.2). . - ISSN 0953-8984

РУБ Physics, Condensed Matter
Рубрики:
CRYSTAL-STRUCTURE
   SOLID-STATE
   OXYFLUORIDE
   TRANSITION
   ANION
Кл.слова (ненормированные):
Antiferromagnets -- Ferromagnets -- Heat capacities -- High stress -- Intermediate phase -- Pippard relations -- Structural phase transition -- Transition temperature -- Uniaxial pressures -- Financial data processing -- Phase diagrams -- Phase transitions -- Thermal stress -- Tools -- Thermal expansion
Аннотация: The thermal expansion along the a, b and c axes of a (NH4)(2)NbOF5 crystal was measured from 120 to 300 K. Anomalies of alpha(T) associated with previously reported phase transitions Cmc2(1) -> C-2 -> I a were observed along all directions at T-1 = 259.3 K and T-2 = 220.5 K. The analysis of thermal expansion and heat capacity in the frame of the Pippard relations has permitted us to determine the uniaxial pressure derivatives of the transition temperatures dT/d sigma(i). The T-sigma(i) phase diagrams have shown a tendency for the intermediate phase to disappear at high stress along the b and c axes. Intensive and extensive barocaloric effects near the structural phase transitions were found to be comparable with the caloric parameters of some ferroelectrics, ferromagnets and antiferromagnets.

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Держатели документа:
[Gorev, Michail
Bogdanov, Evgeny
Flerov, Igor] Russian Acad Sci, Siberian Div, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
[Gorev, Michail
Flerov, Igor] Siberian Fed Univ, Inst Engn Phys, Krasnoyarsk 660041, Russia
[Laptash, Nataly] Russian Acad Sci, Far Eastern Div, Inst Chem, Vladivostok 690022, Russia
ИФ СО РАН
LVKirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Krasnoyarsk, Akademgorodok 660036, Russian Federation
Institute of Engineering Physics, Siberian Federal University, av. Svobodny 79, Krasnoyarsk 660041, Russian Federation
Institute of Chemistry, Far Eastern Division, Russian Academy of Sciences, Vladivostok 690022, Russian Federation

Доп.точки доступа:
Gorev, M.; Bogdanov, E. V.; Богданов, Евгений Витальевич; Flerov, I. N.; Флёров, Игорь Николаевич; Laptash, N. M.
}
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