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1.
Nobuo Ishizawa Reiko Yamashita Shuji Oishi James R. Hester Shunji Kishimoto 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(9):1006-1009
The triclinic superstructure of a small crystal of LiCa2Nb3O10, lithium dicalcium triniobium decaoxide, has been investigated by synchrotron X‐ray diffraction. The unit cell is an almost rectangular parallelepiped, although there is a 0.245° offset from orthogonality for β. The structure essentially belongs to a homologous series of Li[Nan?3Ca2NbnO3n+1] with n = 3, where the moiety in square brackets has a perovskite‐type slab structure. The superstructure has a doubled unit‐cell volume with respect to the tetragonal aristotype. The NbO6 octahedra are rotated about axes parallel to [110] by approximately 10°. Adjacent slabs are connected by Li atoms and are geometrically related by 42 pseudosymmetry lying parallel to c . There are twice as many sites as Li atoms, providing a variation of population at these Li sites. 相似文献
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Arno Knappschneider Dr. Christian Litterscheid Nathan C. George Dr. Jakoah Brgoch Norbert Wagner Prof. Dr. Johannes Beck Dr. Joshua A. Kurzman Prof. Dr. Ram Seshadri Prof. Dr. Barbara Albert 《Angewandte Chemie (International ed. in English)》2014,53(6):1684-1688
Tetraborides of chromium and manganese exhibit an unusual boron‐atom framework that resembles the hypothetical tetragonal diamond. They are believed to be very hard. Single crystals of MnB4 have now been grown. The compound crystallizes in the monoclinic crystal system (space group P21/c) with a structure that has four crystallographically independent boron‐atom positions, as confirmed by 11B MAS‐NMR spectroscopy. An unexpected short distance between the Mn atoms suggests a double Mn–Mn bond and is caused by Peierls distortion. The structure was solved using group‐subgroup‐relationships. DFT calculations indicate MnI centers and paramagnetism, as confirmed by magnetic measurements. The density of states shows a pseudo‐band gap at the Fermi energy and semiconducting behavior was observed for MnB4. 相似文献
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Aleksandar Kremenovi Biljana Lazic Hannes Krüger Martina Tribus Predrag Vuli 《Acta Crystallographica. Section C, Structural Chemistry》2013,69(4):334-336
Crystals of KAlSiO4‐O1 (potassium aluminium silicate) were synthesized using a flux method and analysed utilizing single‐crystal X‐ray diffraction and electron microprobe analysis. Both methods confirm that the crystals are nonstoichiometric according to K1−xAl1−xSi1+xO4 with x = 0.04 (1). KAlSiO4‐O1 is closely related to the stuffed derivatives of tridymite, although the topology of the Si/Al‐ordered framework is different. Six‐membered rings of UUDDUD and UUUDDD (U = up and D = down; ratio 2:1) configurations are present in layers parallel to the ab plane. In contrast, the framework of tridymite exhibits UDUDUD rings. The crystals are affected by inversion, pseudo‐orthorhombic and pseudo‐hexagonal twinning. 相似文献
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Recently, with the prevalence of `perovskite fever', organic–inorganic hybrid perovskites (OHPs) have attracted intense attention due to their remarkable structural variability and highly tunable properties. In particular, the optical and electrical properties of organic–inorganic hybrid lead halides are typical of the OHP family. Besides, although three‐dimensional hybrid perovskites, such as [CH3NH3]PbX3 (X = Cl, Br or I), have been reported, the development of new organic–inorganic hybrid semiconductors is still an area in urgent need of exploration. Here, an organic–inorganic hybrid lead halide perovskite is reported, namely poly[(2‐azaniumylethyl)trimethylphosphanium [tetra‐μ‐bromido‐plumbate(II)]], {(C5H16NP)[PbBr4]}n, in which an organic cation is embedded in inorganic two‐dimensional (2D) mesh layers to produce a sandwich structure. This unique sandwich 2D hybrid perovskite material shows an indirect band gap of ~2.700 eV. The properties of this compound as a semiconductor are demonstrated by a series of optical characterizations and indicate potential applications for optical devices. 相似文献
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Upon cooling from its hexagonal high‐temperature modification, AlPO4 (aluminium phosphate) tridymite successively transforms to several displacively distorted forms, including a normal structure–incommensurate–lock‐in phase transition sequence. The space‐group symmetries in this series are P1121, P1121(αβ0) and P212121, respectively. The distortion pattern of the intermediate P1121 phase can be described as alternate shifts of adjacent layers of tetrahedra coupled with tilting of the tetrahedra. The symmetry and direction of the shifts are different from the analogous SiO2 tridymite modification. The atomic displacement parameters of the O atoms are strongly anisotropic due to thermal motions of the rigid tetrahedra. Condensation of a lattice vibration mode results in the formation of an incommensurate structural modulation below 473 K. The 3+1 superspace‐group symmetry of the modulated phase is P1121(αβ0). 相似文献
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Our aim to enlarge the ring of the crown type compound 1, using the two component dilution principle, leads to hitherto unknown macrocycles 6 and 7 . 相似文献
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《Journal of heterocyclic chemistry》2018,55(7):1554-1563
The reaction of compound 2‐amino‐3‐cyano‐6‐methylquinoxaline‐1,4‐dioxide with cyclohexanone and dimedone in dimethylformamide in the presence of anhydrous ZnCl2 under Friedländer‐type cyclocondensation gave compounds 12‐amino‐9‐methyl‐1,2,3,4,12,12a‐hexahydroquinolino[2,3‐b]quinoxaline‐6,11‐dioxide ( 4 ), 7‐methyl‐4‐oxo‐3,4‐dihydro‐1H‐spiro[benzo[g]pteridine‐2,1′‐cyclohexane]5,10‐dioxide ( 5 ), and 12‐amino‐3,3,9‐trimethyl‐1‐oxo‐1,2,3,4,12,12a‐hexahydroquinolino[2,3‐b]quinoxaline‐6,11‐dioxide ( 6 ); (R)‐3′,3′,7‐trimethyl‐4,5′‐dioxo‐3,4‐dihydro‐1H‐spiro[benzo[g]pteridine‐2,1′‐cyclohexane]5,10‐dioxide ( 7 ) were achieved and evaluated their biological activity as antibacterial and antifungal activities and antitumor evaluation, and also, the density functional theory calculations were evaluated. 相似文献
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Akihiro Suzuki Takashi Kawada Toshinori Hasegawa 《Journal of Polymer Science.Polymer Physics》2001,39(14):1629-1637
Poly(ethylene‐2,6‐naphthalate) fibers were zone‐drawn under a critical necking tension (σc) defined as the minimum tension needed to generate a necking at a given drawing temperature (Td). In the zone drawing under σc, the neck was observed from 110 to 160 °C. The superstructure in a neck zone induced at each Td was studied. The σc value decreased exponentially with increasing Td and dropped to a low level at a higher Td. The draw ratio increased rapidly with Td increasing above 90 °C, but the birefringence and degree of crystallinity decreased gradually. To study the molecular orientation in the neck zone, we measured a dichroic ratio (A‖/A?) of a C? O band at 1256 cm?1 along a drawing direction in the neck zone with a Fourier transform infrared microscope. A‖/A? at Td = 110 °C increased rapidly in the narrow neck zone, and that at Td = 140 °C increased in the edge of the wide neck zone. Wide‐angle X‐ray diffraction patterns of the fibers obtained at Td = 130 °C and lower showed three reflections due to an α form, but those at Td = 140 and 150 °C had reflections due to the α form and a β form. © 2001 John Wiley & Sons, Inc. J Polym Sci Part B: Polym Phys 39: 1629–1637, 2001 相似文献
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Norio Kashiwa Jun‐ici Imuta Toshiyuki Tsutsui Shun‐ichi Hama Shin‐ichi Kojoh 《Macromolecular Symposia》2000,159(1):19-26
The homo‐polypropylene: m‐PP, prepared with rac‐Me2Si[2‐n‐Pr‐4‐(9‐Phenanthryl)‐Ind]2ZrCl2, showed 99.6% of [mmmm] and 162.8°C of melting temperature (Tm). This polymer was compared by TREF analysis with the homo‐polypropylene: Ti‐PP, which was produced by our latest MgCl2‐supported TiCl4 catalyst system and showed 99.0% of [mmmm] and 165.7°C of Tm. It was indicated that m‐PP has narrower stereoregurality distribution than Ti‐PP and Tm of the fraction eluted from m‐PP at the highest temperature range is 163.6°C, while that from Ti‐PP reaches to 167.3°C. The characters and advantages of each polymer are discussed on the basis of these results. In addition, an advantage of this metallocene was made clear by characterization of polypropylenes copolymerized with ethylene. 相似文献
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Jennifer S. Forrester Erich H. Kisi 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(12):i115-i118
The structure of the relaxor ferroelectric Pb(Zn0.3066Nb0.6133Ti0.08)O3 (lead zinc niobium titanium trioxide), known as PZN‐8%PT, was determined at 4 K from very high resolution neutron powder diffraction data. The material is known for its extraordinary piezoelectric properties, which are closely linked to the structure. Pseudo‐cubic lattice parameters have led to considerable controversy over the symmetry of the structure. We find the structure to be monoclinic in the space group Cm (No. 8), with the Zn, Nb and Ti cations sharing the octahedrally coordinated B site (site symmetry m, special position 2a) and Pb occupying the 12‐coordinate A site (site symmetry m, special position 2a). O atoms occupy a disorted octahedron around the B site (site symmetry m and special position 2a, and site symmetry 1 and general position 4b). Atomic coordinates have been determined for the first time, allowing the direction of spontaneous polarization to be visualized. 相似文献
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Jionghao He Shinjiro Machida Hiromitsu Kishi Kazuyuki Horie Hidemitsu Furukawa Rikio Yokota 《Journal of polymer science. Part A, Polymer chemistry》2002,40(14):2501-2512
A novel preparation approach for high‐performance polyimide gels that are swollen or have a jungle‐gym‐type structure is proposed. A new rigid and symmetric trifunctional amine, 1,3,5‐tris(4‐aminophenyl)benzene (TAPB), was synthesized as a crosslinker. Three different kinds of amic acid oligomers derived from pyromellitic dianhydride (PMDA), 4,4′‐oxydiphthalic anhydride (ODPA), p‐phenylenediamine (PDA), and 4,4′‐oxydianiline (ODA) were end‐crosslinked with TAPB at a high temperature to make polyimide networks with different structures. Transparent polyimide gels were obtained from the ODPA–ODA/TAPB series with high compression moduli of about 1 MPa at their equilibrium swollen states in N‐methylpyrrolidone. Microscopic phase separation occurred during the gelation–imidization process when polyimide networks were generated from PMDA–PDA/TAPB and PMDA–ODA/TAPB. After these opaque polyimide networks were dried, a jungle‐gym‐like structure was obtained for the PMDA–PDA/TAPB and PMDA–ODA/TAPB series; that is, there was a high void content inside the networks (up to 70%) and little volume shrinkage. These polyimide networks did not expand but absorbed the solvent and showed moduli as high as those of solids. Therefore, using the highly rigid crosslinker TAPB combined with the flexible monomers ODPA and ODA and the rigid monomers PMDA and PDA, we prepared swollen, high‐performance polyimide gels and jungle‐gym‐type polyimide networks, respectively. © 2002 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 40: 2501–2512, 2002 相似文献
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《Acta Crystallographica. Section C, Structural Chemistry》2017,73(4):337-342
Alloys from the ternary Li–Al–Sn system have been investigated with respect to possible applications as negative electrode materials in Li‐ion batteries. This led to the discovery of a new ternary compound, a superstructure of the Li13Sn5 binary compound. The ternary stannide, Li9Al4Sn5 (nonalithium tetraaluminium pentastannide; trigonal, P m 1, hP18 ), crystallizes as a new structure type, which is an ordered variant of the binary Li13Sn5 structure type. One Li and one Sn site have m . symmetry, and all other atoms occupy sites of 3m . symmetry. The polyhedra around all types of atoms are rhombic dodecahedra. The electronic structure was calculated by the tight‐binding linear muffin‐tin orbital atomic spheres approximation method. The electron concentration is higher around the Sn and Al atoms, which form an [Al4Sn5]m− polyanion. 相似文献
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The nanocrystalline cubic, tetragonal, and submicron monoclinic phases of pure zirconia were prepared by thermal decomposition of carbonate and hydroxide precursors. The crystallization and isothermal phase transformations of the oxide were studied using high temperature X‐ray diffraction, X‐ray diffraction and Raman spectra of quenched samples. Cubic zirconia formed first, and then progressively transformed to tetragonal and monoclinic phases at temperatures as low as 320°C. The cubic, tetragonal, and monoclinic phases for ZrO2 were found to be distinct functions of crystallite size, indicating the nanocrystalline nature of these phases. They were found to exist within critical size ranges of 50 to 140 Å, 100 to 220 Å and 190 to 420 Å (±5 Å), respectively. Thus, as the crystallites grow during annealing, they first transform from cubic to tetragonal and then from tetragonal to monoclinic at critical sizes. The classical Avrami equation for nucleation and growth was applied to the tetragonal to monoclinic phase transition. 相似文献
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Clair Bilton Judith A. K. Howard N. N. Laxmi Madhavi Gautam R. Desiraju Frank H. Allen 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(11):1356-1358
The title compounds, C8H10O2, (I), and C12H14O2, (II), occurred as by‐products in the controlled synthesis of a series of bis(gem‐alkynols), prepared as part of an extensive study of synthon formation in simple gem‐alkynol derivatives. The two 4‐(gem‐alkynol)‐1‐ones crystallize in space group P21/c, (I) with Z′ = 1 and (II) with Z′ = 2. Both structures are dominated by O—H?O=C hydrogen bonds, which form simple chains in the cyclohexane derivative, (I), and centrosymmetric dimers, of both symmetry‐independent molecules, in the cyclohexa‐2,5‐diene, (II). These strong synthons are further stabilized by C[triple‐bond]C—H?O=C, Cmethylene—H?O(H) and Cmethyl—H?O(H) interactions. The direct intermolecular interactions between donors and acceptors in the gem‐alkynol group, which characterize the bis(gem‐alkynol) analogues of (I) and (II), are not present in the ketone derivatives studied here. 相似文献
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Koji Kubono Kunihiko Yokoi 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(9):o535-o537
The title compound, C18H18Cl4N2O2, crystallizes as monoclinic and orthorhombic polymorphs from CHCl3–CH3OH solution. In both polymorphic forms, the molecule lies on a crystallographic centre of inversion (at the piperazine ring centroid) and exhibits an intramolecular O—H...N hydrogen bond. In the monoclinic polymorph (space group P21/c), the molecules are linked by intermolecular C—H...Cl hydrogen bonds into a ribbon sheet built from R88(34) rings. In the orthorhombic polymorph (space group Pbcn), the molecules are linked by intermolecular C—H...O hydrogen bonds into a ribbon sheet of R66(34) rings. The sheets in the orthorhombic polymorph are crosslinked into a three‐dimensional framework by π–π stacking interactions. 相似文献