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Comprehensive study of conductivity in the series of monoclinic oxymolybdates: Ln2MoO6 (Ln = Sm, Gd, Dy)

Morkhova, Yelizaveta A. ; Orlova, Ekaterina I. ; Kabanov, Artem A. ; [et al.]

Elsevier BV ; 2023

In: Solid State Ionics Vol. 400 ( 2023-11), p. 116337-

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In: Solid State Ionics, Elsevier BV, Vol. 400 ( 2023-11), p. 116337-

Type of Medium: Online Resource

ISSN: 0167-2738

URL: Article

DOI: 10.1016/j.ssi.2023.116337

Language: English

Publisher: Elsevier BV

Publication Date: 2023

detail.hit.zdb_id: 1500750-9

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Growth and Characterization of Centimeter-Scale Pentacene Crystals for Optoelectronic Devices

Postnikov, Valery A. ; Kulishov, Artem A. ; Yurasik, Georgy A. ; [et al.]

MDPI AG ; 2023

In: Crystals Vol. 13, No. 7 ( 2023-06-22), p. 999-

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In: Crystals, MDPI AG, Vol. 13, No. 7 ( 2023-06-22), p. 999-

Abstract: In this work, we present results on the growth of centimeter-scale pentacene crystals using the physical vapor transport method in a dual-temperature zone horizontal furnace. It was established that intensive crystal growth processes occurred in transition regions with sudden temperature changes, while crystal growth was practically not observed in regions with slightly varying temperatures. During crystal growth, co-precipitating golden needle-like crystals reaching lengths of more than 10 mm were obtained. Using the method of single-crystal X-ray diffraction at 85 and 293 K for dark-blue lamellar pentacene crystals, the crystal structure was refined in a triclinic system with sp.gr. P1¯. It was established that the golden needle crystals consisted of molecules of the pentacene derivative—5,14-pentacenedione, the crystal structure of which was solved for the first time in a rhombic system with sp.gr. P212121. The absorption and luminescence spectra of pentacene and 5,14-pentacenedione in toluene solutions were obtained and analyzed. The electrical properties of the prepared pentacene thin films and single crystals grown under physical vapor transport conditions were evaluated by fabricating and characterizing field-effect transistors (FETs). It was shown that the presence of impurities in the commercial pentacene material had a significant effect on the morphological quality of thin polycrystalline films and noticeably reduced the hole mobility.

Type of Medium: Online Resource

ISSN: 2073-4352

URL: Article

DOI: 10.3390/cryst13070999

Language: English

Publisher: MDPI AG

Publication Date: 2023

detail.hit.zdb_id: 2661516-2

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A new linear phenyloxazole–benzothiadiazole luminophore: crystal growth, structure and fluorescence properties

Postnikov, Valery A. ; Sorokina, Natalia I. ; Kulishov, Artem A. ; [et al.]

International Union of Crystallography (IUCr) ; 2022

In: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials Vol. 78, No. 2 ( 2022-04-01), p. 261-269

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In: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, International Union of Crystallography (IUCr), Vol. 78, No. 2 ( 2022-04-01), p. 261-269

Abstract: A new linear luminophore consisting of five conjugated units of oxazole, phenylene and a central benzothiadiazole fragment, 4,7-bis[4-(1,3-oxazol-5-yl)phenyl]-2,1,3-benzothiadiazole, has been synthesized and characterized. Needle-like single-crystal samples up to 10 mm in length were obtained by physical vapor transport. The crystal structure was determined at 95 K and 293 K using single-crystal X-ray diffraction. With decreasing temperature, the space group P 2 1 / n does not change, but the unit-cell volume of the crystal decreases. The presence of intra- and intermolecular hydrogen bonds was established. Melting parameters ( T m = 305.5°C, Δ H m = 52.2 kJ mol −1 ) and the presence of a liquid-crystalline mesophase ( T LC = 336.3°C, Δ H LC = 1.4 kJ mol −1 ) were determined by differential scanning calorimetry and in situ thermal polarization optical microscopy studies. The presence of linear chains of hydrogen bonds ensures high stability of the crystal structure in a wide temperature range. The luminophore is characterized by a large Stokes shift (5120–5670 cm −1 ) and a high quantum yield of fluorescence, reaching 96% in solutions (λ max = 517 nm) and 27% in thin crystalline films (λ max = 529 nm). The calculated absorption and emission spectra are in good agreement with the experimental data. Because of the excellent optical properties and high thermal stability, the new linear luminophore has great potential for application in organic photonics and optoelectronic devices.

Type of Medium: Online Resource

ISSN: 2052-5206

URL: Article

DOI: 10.1107/S2052520622001846

DOI: 10.1107/S2052520622001846/aw5065sup1.cif

DOI: 10.1107/S2052520622001846/aw5065295Ksup2.hkl

DOI: 10.1107/S2052520622001846/aw506595Ksup3.hkl

DOI: 10.1107/S2052520622001846/aw5065sup4.pdf

Language: Unknown

Publisher: International Union of Crystallography (IUCr)

Publication Date: 2022

detail.hit.zdb_id: 2020841-8

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Crystal structure, absolute configuration and characteristic temperatures of SmFe 3 (BO 3 ) 4 in the temperature range 11–400 K

Smirnova, Ekaterina S. ; Alekseeva, Olga A. ; Dudka, Alexander P. ; [et al.]

International Union of Crystallography (IUCr) ; 2022

In: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials Vol. 78, No. 3 ( 2022-06-01), p. 546-556

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In: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, International Union of Crystallography (IUCr), Vol. 78, No. 3 ( 2022-06-01), p. 546-556

Abstract: The crystal structure of samarium iron borate was analyzed with regard to growth conditions and temperature. The inclusion of about 7% Bi atoms in the crystals grown using the Bi 2 Mo 3 O 12 -based flux was discovered and there were no impurities in the crystals grown using the Li 2 WO 4 -based flux. No pronounced structural features associated with Bi inclusion were observed. The different absolute configurations of the samples grown using both fluxes were demonstrated. Below 80 K, a negative thermal expansion of the c unit-cell parameter was found. The structure of (Sm 0.93 Bi 0.07 )Fe 3 (BO 3 ) 4 belongs to the trigonal space group R 32 in the temperature range 90–400 K. A decrease in the (Sm,Bi)—O, Sm—B, Sm—Fe, Fe—O, Fe—B and Fe—Fe distances is observed with a lowering of the temperature, B1—O does not change, B2—O increases slightly and the B2O 3 triangles deviate from the ab plane. The strongest decrease in the equivalent isotropic atomic displacement parameters ( U eq ) with decreasing temperature is observed for atoms Sm and O2, and the weakest is observed for B1. The O2 atoms have the highest U eq values, the most elongated atomic displacement ellipsoids of all the atoms and the smallest number of allowed vibrational modes of all the O atoms. The largest number of allowed vibrational modes and the strongest interactions with neighbouring atoms is seen for the B atoms, and the opposite is seen for the Sm atoms. The quadrupole splitting Δ( T ) of the paramagnetic Mössbauer spectra increases linearly with cooling. The Néel temperature [ T N = 31.93 (5) K] was determined from the temperature dependence of the hyperfine magnetic field B hf ( T ), which has a non-Brillouin character. The easy-plane long-range magnetic ordering below T N was confirmed.

Type of Medium: Online Resource

ISSN: 2052-5206

URL: Article

DOI: 10.1107/S2052520622003948

DOI: 10.1107/S2052520622003948/xk5093sup1.cif

DOI: 10.1107/S2052520622003948/xk509390Ksup2.hkl

DOI: 10.1107/S2052520622003948/xk5093200Ksup3.hkl

DOI: 10.1107/S2052520622003948/xk5093293Ksup4.hkl

DOI: 10.1107/S2052520622003948/xk5093400Ksup5.hkl

DOI: 10.1107/S2052520622003948/xk5093Sample7_1_NoBisup6.hkl

DOI: 10.1107/S2052520622003948/xk5093sup7.pdf

Language: Unknown

Publisher: International Union of Crystallography (IUCr)

Publication Date: 2022

detail.hit.zdb_id: 2020841-8

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Crystal Structure of Bismuth-Containing Samarium Iron–Aluminium Borates Sm1−xBixFe3−yAly(BO3)4 (x = 0.05–0.07, y = 0–0.28) in the Temperature Range of 25–500 K

Smirnova, Ekaterina S. ; Alekseeva, Olga A. ; Artemov, Vladimir V. ; [et al.]

MDPI AG ; 2023

In: Crystals Vol. 13, No. 7 ( 2023-07-19), p. 1128-

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In: Crystals, MDPI AG, Vol. 13, No. 7 ( 2023-07-19), p. 1128-

Abstract: Structural features of new mixed bismuth-containing samarium iron–aluminium borate single crystals Sm1−xBixFe3−yAly(BO3)4 (x = 0.05–0.07, y = 0–0.28) were studied using X-ray diffraction analysis based on aluminium content and temperature in the range 25–500 K. The crystals were grown using the solution-in-melt technique with Bi2Mo3O12 in a flux. The composition of the single crystals was analyzed using energy-dispersive X-ray fluorescence and energy-dispersive X-ray elemental analysis. Temperature dependencies of Sm1−xBixFe3−yAly(BO3)4 unit-cell parameters were studied. Negative thermal expansion was identified below 100 K and represented by characteristic surfaces of the thermal expansion tensor. (Sm,Bi)–O, (Sm,Bi)–(Fe,Al), (Fe,Al)–(Fe,Al), and (Fe,Al)–O interatomic distances decreased with the addition of aluminium atoms. An increase in the (Fe,Al)–(Fe,Al) intrachain bond length at low temperatures in the magnetically ordered state weakened this bond, whereas a decrease in the (Fe,Al)–(Fe,Al) interchain distance strengthened super-exchange paths between different chains. It was found that the addition of aluminium atoms influenced interatomic distances in Sm1−xBixFe3−yAly(BO3)4 much more than lowering the temperature from 293 K to 25 K. The effect of aluminium doping on magnetoelectric properties and structural symmetry of rare-earth iron borates is also discussed.

Type of Medium: Online Resource

ISSN: 2073-4352

URL: Article

DOI: 10.3390/cryst13071128

Language: English

Publisher: MDPI AG

Publication Date: 2023

detail.hit.zdb_id: 2661516-2

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Growth and Structure of Rare-Earth Molybdate Crystals Na0.65La4.35Mo3O15.81±δF0.07±ε

Novikova, Nataliya E. ; Orlova, Ekaterina I. ; Antipin, Alexander M. ; [et al.]

MDPI AG ; 2023

In: Crystals Vol. 13, No. 9 ( 2023-08-22), p. 1293-

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In: Crystals, MDPI AG, Vol. 13, No. 9 ( 2023-08-22), p. 1293-

Abstract: Rare-earth sodium- and fluorine-substituted molybdates with the Na0.65La4.35Mo3O15.81±δF0.07±ε composition were synthesized for the first time as single crystals. An accurate X-ray diffraction analysis of three samples at room temperature showed that the obtained crystals are isostructural to undoped cubic compounds of the Ln5Mo3O16+δ family (space group Pn3¯n). Sodium cations partially occupy one of the two lanthanum positions and center the more distorted LaO8 polyhedra, while fluorine anions occupy over-stoichiometric oxygen positions in the vast interstices (cavities) of the structure. The partial substitution of fluorine atoms for oxygen ones affects the transport characteristics of compounds by activating the oxygen atoms in the anionic subsystem due to the effect of supplementary electrostatic repulsion between anions of different types.

Type of Medium: Online Resource

ISSN: 2073-4352

URL: Article

DOI: 10.3390/cryst13091293

Language: English

Publisher: MDPI AG

Publication Date: 2023

detail.hit.zdb_id: 2661516-2

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Rare-Earth Fluorite-like Li0.42La4.58Mo3O15.76±δF0.42±ε Molybdates: Crystal Growth and Atomic Structure

Orlova, Ekaterina I. ; Sorokin, Timofei A. ; Kvartalov, Vladimir B. ; [et al.]

MDPI AG ; 2023

In: Crystals Vol. 13, No. 7 ( 2023-06-25), p. 1009-

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In: Crystals, MDPI AG, Vol. 13, No. 7 ( 2023-06-25), p. 1009-

Abstract: Rare-earth fluorine-containing molybdates of the Ln5Mo3O16+δ oxygen–electron conductor family with the LiLa4Mo3O15F composition were synthesized for the first time as single crystals by the flux method. An accurate X-ray diffraction analysis of the obtained crystals was carried out at 20 and −183 °C. The LiLa4Mo3O15F compound is isostructural to the fluorine-free analogue with a cubic structure (space group Pn3¯n). It is shown that lithium atoms replace one of the two positions of lanthanum in the more distorted LaO8 polyhedron. According to X-ray diffraction analysis, fluorine atoms replace the positions of over-stoichiometric oxygen located in the vast cavities of the structure. So, fluorine anions can promote the interstitial conductivity of F-containing LiLa4Mo3O15F molybdates.

Type of Medium: Online Resource

ISSN: 2073-4352

URL: Article

DOI: 10.3390/cryst13071009

Language: English

Publisher: MDPI AG

Publication Date: 2023

detail.hit.zdb_id: 2661516-2

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Characteristic features of polytypism in compounds with the La 18 W 10 O 57 -type structure

Novikova, Nataliya E. ; Sorokin, Timofei A. ; Antipin, Alexander M. ; [et al.]

International Union of Crystallography (IUCr) ; 2019

In: Acta Crystallographica Section C Structural Chemistry Vol. 75, No. 6 ( 2019-06-01), p. 740-749

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In: Acta Crystallographica Section C Structural Chemistry, International Union of Crystallography (IUCr), Vol. 75, No. 6 ( 2019-06-01), p. 740-749

Abstract: Crystals with the La 18 W 10 O 57 -type structure (6H and 5H polytypes) were obtained by a self-flux method from high-temperature solutions. Some of the crystal samples were studied by single-crystal X-ray structure analysis. The diffraction patterns indicated that two phases co-exist in each sample. The hexagonal lattices have a common period of a ≈ 9.0 Å and are non-equal in length but have equally oriented superstructure periods 6 c (phase I) and 5 c (phase II), c ≈ 5.4 Å. The structures of phases I and II were solved in the symmetry groups P \overline{6}2 c and P 321, respectively, based on the X-ray data for crystals I and II, with predominant content of the first and second phase. The motif of isolated WO 6 prisms with W atoms on the cell edges is common to both phases. WO 6 octahedra, both isolated and joined by faces, are distributed along the c axis within the unit cells. Phase I contains extra layers of isolated WO 6 octahedra compared to phase II. Tungsten sites in joined octahedra are disordered and partially occupied. Disordering is more expressed in phase II, which in return contains rather more W and O per atom of La. The refined chemical compositions are La 18 W 10 O 57 for I and La 15 W 8.5 O 48 for II.

Type of Medium: Online Resource

ISSN: 2053-2296

URL: Article

DOI: 10.1107/S2053229619006107

DOI: 10.1107/S2053229619006107/sk3724sup1.cif

DOI: 10.1107/S2053229619006107/sk3724Isup2.hkl

DOI: 10.1107/S2053229619006107/sk3724IIsup3.hkl

Language: Unknown

Publisher: International Union of Crystallography (IUCr)

Publication Date: 2019

detail.hit.zdb_id: 2025703-X

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The fluorite-like LiSm4Mo3O15F ceramics: Synthesis and conductivity

Orlova, Ekaterina I. ; Sorokin, Timofei A. ; Baldin, Egor D. ; [et al.]

Elsevier BV ; 2023

In: Journal of Solid State Chemistry Vol. 324 ( 2023-08), p. 124078-

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In: Journal of Solid State Chemistry, Elsevier BV, Vol. 324 ( 2023-08), p. 124078-

Type of Medium: Online Resource

ISSN: 0022-4596

URL: Article

DOI: 10.1016/j.jssc.2023.124078

Language: English

Publisher: Elsevier BV

Publication Date: 2023

detail.hit.zdb_id: 1469806-7

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Synthesis, structure and properties of layered Pr 2 MoO 6 -based oxymolybdates doped with Mg

Voronkova, Valentina I. ; Antipin, Alexander M. ; Sorokin, Timofei A. ; [et al.]

International Union of Crystallography (IUCr) ; 2020

In: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials Vol. 76, No. 3 ( 2020-06-01), p. 492-501

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In: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, International Union of Crystallography (IUCr), Vol. 76, No. 3 ( 2020-06-01), p. 492-501

Abstract: Undoped and Mg-doped Pr 2 MoO 6 oxymolybdate polycrystals and single crystals have been prepared by solid-state reactions and flux growth. The compounds have been characterized by powder X-ray diffraction, energy-dispersive spectroscopy, inductively coupled plasma mass spectrometry, scanning transmission electron microscopy, single crystal X-ray structure analysis, differential scanning calorimetry and thermogravimetry. The (MgO) x (Pr 2 O 3 ) y (MoO 3 ) z ( x + y + z = 1) solid solution series has been shown to extend to x = 0.03. The structure of the Mg-doped Pr 2 MoO 6 single crystals can be represented as superimposed lattices of the main matrix (Pr 2 MoO 6 ) and lattices in which Mo atoms are partially replaced by Mg. The incorporation of Mg atoms into the structure of Pr 2 MoO 6 results in the disordering of the praseodymium and oxygen lattices. Both the polycrystalline and single-crystal Mg-doped samples are hygroscopic.

Type of Medium: Online Resource

ISSN: 2052-5206

URL: Article

DOI: 10.1107/S2052520620005740

DOI: 10.1107/S2052520620005740/yb5024sup1.cif

DOI: 10.1107/S2052520620005740/yb5024Isup2.hkl

DOI: 10.1107/S2052520620005740/yb5024IIsup3.hkl

Language: Unknown

Publisher: International Union of Crystallography (IUCr)

Publication Date: 2020

detail.hit.zdb_id: 2020841-8

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