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Monoclinic

Distribution by Scientific Domains
Chemistry71%
Polymers and Materials Science15%
Physics and Astronomy9%
Earth and Environmental Science3%
Distribution within Chemistry
Crystallography63%
General & Introductory Chemistry15%
6 Other Subdomains22%

Terms modified by Monoclinic

  • monoclinic c
  • monoclinic c space group
  • monoclinic cell
  • monoclinic crystal
  • monoclinic crystal form
  • monoclinic crystal system
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  • monoclinic distortion
  • monoclinic form
  • monoclinic p21
  • monoclinic phase
  • monoclinic polymorph
  • monoclinic space group
    		•
  • monoclinic space group c
  • monoclinic space group c2
  • monoclinic space group p21
  • monoclinic structure
  • monoclinic symmetry
  • monoclinic system
    		•
  • monoclinic unit cell
  • monoclinic zirconia

    • Selected Abstracts

    Comparative Lattice-Dynamical Study of the Raman Spectra of Monoclinic and Tetragonal Phases of Zirconia and Hafnia

    JOURNAL OF THE AMERICAN CERAMIC SOCIETY, Issue 7 2002
    Pierre E. Quintard
    An interpretation of the Raman spectra of monoclinic ZrO2 and monoclinic HfO2 is made by analyzing the results of the zirconia,hafnia substitution jointly with a lattice dynamical treatment of both structures. The Raman spectra of tetragonal ZrO2 and tetragonal HfO2 are also interpreted. Emphasis is put on their relations to the spectrum of the parent cubic structure and on the position of the soft mode. The band assignment proposed earlier by other researchers is critically reconsidered. [source]

    Atomistic Simulation Study of the Order/Disorder (Monoclinic to Hexagonal) Phase Transition of Hydroxyapatite.

    CHEMINFORM, Issue 25 2005
    Oliver Hochrein
    No abstract is available for this article. [source]

    3D Architectures of Iron Molybdate: Phase Selective Synthesis, Growth Mechanism, and Magnetic Properties

    CHEMISTRY - A EUROPEAN JOURNAL, Issue 3 2007
    Yi Ding
    Abstract Monoclinic and orthorhombic Fe2(MoO4)3 microsized particles with complex 3D architectures have been selectively prepared by a template-free hydrothermal process. The pH value, reaction time, temperature, and molybdenian source have crucial influence on the phase formation, shape evolution, and microstructures. Monoclinic Fe2(MoO4)3 particles obtained at pH,1 and pH,1.65 display ferromagnetic ordering at 10.4,K and 10.5,K, respectively, and the ferromagnetic component is determined to be 0.0458,,B and 0.0349,,B per Fe-ion at 10,K, respectively. For orthorhombic ,-Fe2(MoO4)3, antiferromagnetic ordering was observed about 12,K. At higher temperatures, ,-Fe2(MoO4)3 began to follow the Curie,Weiss law with ,=,70,K. Such 3D architectures of monoclinic and orthorhombic ,-Fe2(MoO4)3 microparticles with unique shapes and structural characteristics may find applications as catalysts and as well as in other fields. [source]

    Optical properties of 2-aminopyridinium nitrato silver

    CRYSTAL RESEARCH AND TECHNOLOGY, Issue 3 2010
    K. P. Bhuvana
    Abstract Crystals of 2-aminopyridinium nitrato silver have been synthesized by slow evaporation method. Grown crystals have been subjected to FTIR, Single crystal X-Ray diffraction and UV-Visible studies in order to investigate the structural and optical properties of the crystal. The FTIR spectrum reveals the presence of the functional group that corresponds to both 2-aminopyridine and silver nitrate, suggesting the formation of the compound, 2-aminopyridinium nitrato silver. From XRD it is observed that the crystal crystallizes in the structure of monoclinic with the space group of P21/c. The optical transmittance spectrum shows the maximum transparency of about 95% in the visible region is in consistent with the wide band gap, estimated as 4.738 eV. The optical constants n and k has also been determined from the transmittance data. The static dielectric constant is found to be 0.851. The wide band gap and the less dielectric constant suggest the suitability of this compound material for photoconductive applications. (© 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source]

    Vibrational, optical and microhardness studies of trimethoprim DL -malate

    CRYSTAL RESEARCH AND TECHNOLOGY, Issue 12 2009
    S. Franklin
    Abstract Trimethoprim malate, an organic crystal, has been synthesized using slow evaporation method from its aqueous solution. Structural, optical and the mechanical properties of the grown crystal have been investigated by various characterization techniques which include FTIR spectra, single crystal XRD, UV-Vis spectra and Vickers microhardness testing. The structure of the compound predicted by analysing the recorded FTIR spectrum compliments the structure determined using single crystal X-ray diffraction. Single crystal X-ray diffraction study reveals that the crystals are monoclinic [P21/c, a=12.9850 Å, b=9.3038 Å, c=15.6815 Å and ,=111.065°]. The UV-Vis spectrum exhibits maximum transparency (98%) for a wide range suggesting the suitability of the title compound for optical applications. The optical constants have been calculated and illustrated graphically. Microhardness tests have been performed on the cystal under study and the Vicker hardness number has been calculated. The work hardening coefficient is found to be 2.85 which suggest that the crystal belongs to the family of soft materials. (© 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source]

    Synthesis, characterization and impedance spectroscopy of the new material [(CH3) (C6H5) 3P] 2CoBr4: a member of the A2BX4 family

    CRYSTAL RESEARCH AND TECHNOLOGY, Issue 5 2008
    M. F. Mostafa
    Abstract The crystal structure of bis-(methyltriphenylphosphonium) tetrabromocobaltate (II), [(C19H18P)2 CoBr4] is determined: Mr = 933.203, monoclinic, P21, a = 9. 6977 (3) Å, b = 12.5547 (4)Å, c = 16.4503 (6)Å, , = 105.603 (2)°, V = 1929.04 (11)Å3, Z = 2, Dx = 1.607 Mg m -3, T = 298 K. Differential thermal analysis at high temperatures shows three endothermic peaks characterizing four phases, with onset temperatures at T1= 313±2 K, T2 = 320±4 K and T3= 360±1 K. The structural instability detected via the temperature dependence of permittivity at T1 is ascribed to order-disorder transition associated with cation dipole reorientation. Permittivity and ac conductivity studies as a function of temperature (295 K-375 K) and frequency (0.11 kHz < f <100 kHz) are presented. The results indicate the importance of the cation size and shape on the phase transitions in the system. Bulk conductivity behavior is thermally activated. The associated activation energies are in the range 2.9 to 1.0 eV depending on the temperature regime. Two contributions to the ac conductivity, one dominating at low temperatures and high frequencies which are characterized by superlinear frequency exponent and the second dominates at high temperatures characterized by a sublinear frequency exponent. The behavior is interpreted in terms of the jump relaxation model. (© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source]

    Synthesis and crystal structure determination of 6,7-dihydro-2-methoxy-4-(substituted)-5H -benzo[6,7]cyclohepta[1,2- b ]pyridine-3-carbonitrile

    CRYSTAL RESEARCH AND TECHNOLOGY, Issue 4 2007
    A. M. Moustafa
    Abstract The compounds 6,7-dihydro-2-methoxy-4-(4-methylphenyl)-5H -benzo[6.7]cyclohepta[1,2 -b ]pyridine-3-carbonitrile (compound IIIa) and 4-(4-chlorophenyl)-6,7-dihydro-2-methoxy-5H -benzo[6,7]cyclohepta[1,2- b ]pyridine-3-carbonitrile (compound IIIb) were synthesized and their structures have been determined from three dimensional X-ray data using direct method and refined by full matrix least squares with anisotropic thermal parameters for non-hydrogen atoms to conventional R(gt) of 0.036 and 0.038 for the two compounds respectively. For compound (IIIa) the crystals are monoclinic, space group Cc, with a=11.2909 (5) Å, b=17.7755(8) Å, c=9.1437(4) Å and ,=95.428(3)°, while the crystals of the second compound (IIIb) are triclinic, space group P1, with a=8.7465(3)Å, b=10.3958(3)Å, c=10.9011(4)Å, ,= 108.3870(10)°, ,=101.3741(12)°, ,=97.9594(12)°. The molecular structure of the two compounds have nearly the same configuration, where the cyclohepta ring takes the boat shape and the methoxy and the carbonitrile groups are attached at the same position C2 and C8. The difference occurs only at the position C4, where the substituent is methylphenyl for compound (IIIa) and chlorophenyl for the other. The bond lengths, valency angles and the hydrogen bonding were calculated and fully discussed. (© 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source]

    Hydrogen bonding of modified bases involving Watson-Crick sites: Crystal structure and conformation of Benzyl 6-aminopurine-7-carboxylate

    CRYSTAL RESEARCH AND TECHNOLOGY, Issue 7 2006
    J. M. Ohrt
    Abstract Crystals of benzyl 6-aminopurine-7-carboxylate (C13H11N5O2) are monoclinic, space group C2/c, Z = 8, with a = 25.448 (9), b = 6.052 (1), c = 16.975 (6)Å, , = 112.05 (5)°, M = 269.27, Dm= 1.49, Dx= 1.48 g/cm3. The structure was determined from three-dimensional diffractometric data by the multisolution technique and refined to a final reliability factor of 0.068. The molecule is planar with an intramolecular hydrogen bond from one of the amino hydrogens, Ha(N6) to the keto oxygen O(10) of the acyl group. The molecules are hydrogen bonded across the center of inversion by a pair of intermolecular hydrogen bonds using the Watson-Crick sites. (© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source]

    A Series of Lithium Rare Earth Polyphosphates [LiLn(PO3)4] (Ln = La, Eu, Gd) and Their Structural, Optical, and Electronic Properties

    EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, Issue 2 2007
    Jing Zhu
    Abstract The structural, optical, and electronic properties of a series of lithium rare earth polyphosphates [LiLn(PO3)4] [Ln = La (1), Eu (2), Gd (3)] have been investigated by means of single-crystal X-ray diffraction, elemental analyses, and spectroscopic measurements, as well as calculations of energy-band structures, density of states, and optical response functions by density functional methods. These LiLn(PO3)4 systems are monoclinic with space group C2/c and Z = 4. Their unit-cell parameters decrease as the ionic radius of Ln3+ decreases (La3+ > Eu3+ > Gd3+). Both (PO4)3, zig-zag chains and infinite chains formed by the alternate connection of LnO8 polyhedra and LiO4 tetrahedra run parallel to the b -axis in the structure. The energy-band structures, density of states, the chemical bonds, and optical properties have been investigated by density functional methods for some of the title compounds. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007) [source]

    Syntheses, Spectroscopic Studies, and Crystal Structures of Chiral [Rh(aminocarboxylato)(,4 -cod)] and Chiral [Rh(amino alcohol)(,4 -cod)](acetate) Complexes with an Example of a Spontaneous Resolution of a Racemic Mixture into Homochiral Helix-Enantiomers

    EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, Issue 11 2006
    Mohammed Enamullah
    Abstract The dimeric complex acetato(,4 -cycloocta-1,5-diene)rhodium(I), [Rh(O2CMe)(,4 -cod)]2 (cod = cycloocta-1,5-diene), reacts with amino acids [HAA = L -alanine, (S)-2-amino-2-phenylacetic acid (L -phenylglycine), N -methylglycine, and N -phenylglycine] and with the amino alcohol (S)-2-amino-2-phenylethanol to afford the aminocarboxylato(,4 -cycloocta-1,5-diene)rhodium(I) complexes [Rh(AA)(,4 -cod)] (AA = deprotonated amino acid = aminocarboxylato ligand) and [(S)-2-amino-2-phenylethanol](,4 -cycloocta-1,5-diene)rhodium(I) acetate, [Rh{(S)-HOCH2,CH(Ph)-NH2}(,4 -cod)](O2CMe) (V). The complexes are characterized by IR, UV/Vis, 1H/13C NMR and mass spectroscopy. The achiral N -phenylglycine ligand gives a chiral N -phenylglycinato complex [Rh(O2C,CH2,NHPh)(,4 -cod)] (IV) with the amine nitrogen atom becoming the stereogenic center upon metal coordination. Complex IV crystallizes in the tetragonal, chiral space group P43 and the crystal structure reveals twofold spontaneous resolution of a racemic mixture into homochiral helix-enantiomers. The investigated crystal contained only one type of helix, namely (left-handed or M- ) 43 -helical chains. This is traced first to an intermolecular N,H···O hydrogen bonding from the stereogenic amino group to a neighboring unligated carboxyl oxygen atom that connects only molecules of the same (R)-configuration into (left-handed or M- ) 43 -helical chains. This intrachain homochirality is supplemented, secondly, by the interlocking of adjacent chains with their corrugated van der Waals surface to allow for an interchain transmission of the sense of helicity, building the single crystal from the same homochiral helix-enantiomer. The enantiomeric amino alcohol complex V crystallizes in the monoclinic, noncentrosymmetric (Sohncke) space group P21. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006) [source]

    Novel Cadmium(II) Adipate Coordination Polymers with Structural Transformation via Oxalate Ligand: Syntheses, Structures and Fluorescence Properties

    EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, Issue 20 2004
    Na Hao
    Abstract Two novel cadmium adipate coordination polymers [Cd{O2C(CH2)4CO2}{1,10-phen}]n (1) and [Cd2(C2O4){O2C(CH2)4CO2(OH2)2}{2,2,-bipy}]·H2O (2) [adipic acid = HO2C(CH2)4CO2H] have been hydrothermally synthesized and characterized by elemental analyses, IR spectroscopy, thermogravimetric analysis and single-crystal X-ray diffraction. Crystallographic data for 1: monoclinic, C2/c, a = 16.186(3) Å, b = 15.487(3) Å, c = 14.052(3) Å, , = 112.73(3)°, Z = 8. Crystal data for 2: monoclinic, Cc, a = 23.448(5) Å, b = 11.826(2) Å, c = 8.3163(17) Å, , = 99.08(3)°, Z = 4. The structural analysis reveals that 1 forms a novel one-dimensional chain in which the binuclear Cd centers are linked by adipate anions. Compound 2 is the first example in which both a 2,2,-bipy ligand and an oxalate group are found in the {M/adipate} system. Compound 2 possesses one-dimensional sine- or cosine-type chains, which are alternately connected together by the oxalate group to form a three-dimensional framework. The structural determination reveals that the introduction of the oxalate ligand causes the dimensional transformation of the compounds. Compounds 1 and 2 show strong fluorescent properties at room temperature. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004) [source]

    [CuI(im)],: Is this Air-Stable Copper(I) Imidazolate (8210)-Net Polymer the Species Responsible for the Corrosion-Inhibiting Properties of Imidazole with Copper Metal?

    EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, Issue 9 2004
    Yun-Qi Tian
    Abstract An air-stable two-dimensional (2D) copper(I) imidazolate polymer, [CuI(im)], (1), with a d10 -d10 interaction, was synthesized solvothermally and structurally characterized by X-ray crystallography: a = 8.069(2), b = 8.068(2), c = 13.425(3) Å, , = 99.414(3)°, monoclinic, C2/c. This is the first example of an air-stable copper(I) imidazolate polymer that may play a significant role in the corrosion-inhibition mechanism of imidazole (or its derivatives) with copper metal. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004) [source]

    Surface waves in a general anisotropic poroelastic solid half-space

    GEOPHYSICAL JOURNAL INTERNATIONAL, Issue 2 2004
    M. D. Sharma
    SUMMARY A method is introduced for studying surface waves in a general anisotropic poroelastic medium. The method is analogous to the one used for isotropic media and derives a complex secular equation to represent the propagation of surface waves at the stress-free plane surface of a non-dissipative porous medium. The point of importance is that the derived equation is, analytically, separable into real and imaginary parts and hence can be solved by iterative numerical methods. A root of this secular equation represents the existence of surface waves and calculates the apparent phase velocity along a given direction on the surface. Numerical work is carried out for the model of a crustal rock. The propagation of surface waves is studied numerically for the top three anisotropies (i.e. triclinic, monoclinic, orthorhombic). [source]

    Vertically fractured transversely isotropic media: dimensionality and deconstruction

    GEOPHYSICAL PROSPECTING, Issue 2 2009
    Michael A. Schoenberg
    ABSTRACT A vertically fractured transversely isotropic (VFTI) elastic medium is one in which any number of sets of vertical aligned fractures (each set has its normal lying in the horizontal x1, x2 -plane) pervade the medium and the sets of aligned fractures are the only features of the medium disturbing the axi-symmetry about the x3 -axis implying that in the absence of fractures, the background medium is transversely isotropic (TI). Under the assumptions of long wavelength equivalent medium theory, the compliance matrix of a fractured medium is the sum of the background medium's compliance matrix and a fracture compliance matrix. For sets of parallel rotationally symmetric fractures (on average), the fracture compliance matrix is dependent on 3 parameters , its normal and tangential compliance and its strike direction. When one fracture set is present, the medium is orthorhombic and the analysis is straightforward. When two (non-orthogonal) or more sets are present, the overall medium is in general elastically monoclinic; its compliance tensor components are subject to two equalities yielding an 11 parameter monoclinic medium. Constructing a monoclinic VFTI medium with n embedded vertical fracture sets, requires 5 TI parameters plus 3×n fracture set parameters. A deconstruction of such an 11 parameter monoclinic medium involves using its compliance tensor to find a background transversely isotropic medium and several sets of vertical fractures which, in the long wavelength limit, will behave exactly as the original 11 parameter monoclinic medium. A minimal deconstruction, would be to determine, from the 11 independent components, the transversely isotropic background (5 parameters) and two fracture sets (specified by 2 × 3 = 6 parameters). Two of the background TI medium's compliance matrix components are known immediately by inspection, leaving nine monoclinic components to be used in the minimal deconstruction of the VFTI medium. The use of the properties of a TI medium, which are linear relations on its compliance components, allows the deconstruction to be reduced to solving a pair of non-linear equations on the orientations of two fracture sets. A single root yielding a physically meaningful minimum deconstruction yields a unique minimal representation of the monoclinic medium as a VFTI medium. When no such root exists, deconstruction requires an additional fracture set and uniqueness is lost. The boundary between those monoclinic media that have a unique minimal representation and those that do not is yet to be determined. [source]

    Crystal Structures and Magnetic Properties of Nitronyl Nitroxide Radicals

    HELVETICA CHIMICA ACTA, Issue 4 2003
    Alexander Zakrassov
    The crystal structures and magnetic properties of the nitronyl nitroxide radicals 4,5-dihydro-4,4,5,5-tetramethyl-3-oxido(1H -imidazol-1-yloxyl) (1), 4,5-dihydro-2,4,4,5,5-pentamethyl-3-oxido(1H -imidazol-1-yloxyl) (2), 2-(4-chlorophenyl)-4,5-dihydro-4,4,5,5-tetramethyl-3-oxido(1H -imidazol-1-yloxyl) (3), and 4,5-dihydro-2-(2-hydroxy-5-nitrophenyl)-4,4,5,5-tetramethyl-3-oxido(1H -imidazol-1-yloxyl) (4) are reported. Compound 1 has two polymorphic forms: the , phase is monoclinic (P21/n space group), with a single molecule in the asymmetric unit, and the , phase is monoclinic (P21/c space group), with four molecules in the asymmetric unit. In the two polymorphs, the molecules are arranged in dimers formed by hydrogen bonds of the type CH,,,ON. The crystal structure of 3 contains layers of antiparallel ribbons of molecules. Compound 4 crystallizes with solvent molecules, and an intramolecular hydrogen bond is formed between the 2-OH group of the phenyl ring and the nitroxide O-atom. Compound 4 also loses the two O-atoms of the nitroxide moiety upon heating to 90°. Magnetic measurements showed that both , and , polymorphs of 1 exhibit antiferromagnetic coupling. The best fit to the experimental data was obtained using BleanyBower's singlet-triplet model (H=,2JSaSb): J=,11.2,K for the , phase and J=,15.0,K for the , phase. Compounds 3 and 4 show no evidence for spin coupling. [source]

    High-Pressure, High-Temperature Formation of Phase-Pure Monoclinic Zirconia Nanocrystals Studied by Time-Resolved in situ Synchrotron X-Ray Diffraction

    ADVANCED MATERIALS, Issue 35 2009
    Martin Bremholm
    High-pressure, high-temperature, time- resolved X-ray diffraction is used to study the gel formation of aqueous zirconium acetate, and the crystallization into phase-pure, monoclinic, anisotropic nanocrystals. [source]

    Influence of Wet Mechanical Mixing on Microstructure and Vickers Hardness of Nanocrystalline Ceramic,Metal Composites

    INTERNATIONAL JOURNAL OF APPLIED CERAMIC TECHNOLOGY, Issue 5 2008
    Tatsuo Kumagai
    Nanocrystalline (nc) ceramic,metal composite bulk samples have been fabricated by consolidation of mixture of attrition-milled (AM) amorphous base ceramic ((ZrO2,3 mol% Y2O3),20 mol% Al2O3) and AM amorphous base metallic (Ti,48 mol% Al) powders using a pulse-current pressure sintering system. Microstructural observations revealed that the ceramic and metallic colonies appear blocky in morphology in the composite bulk samples, and both the ceramic and the metallic colonies consist of a large number of equiaxed fine grains with the sizes of 78,82 and 81,86 nm, respectively. Mechanical mixing treatments by wet ball milling in ethanol before consolidation process are effective for refinement of the ceramic and metallic colonies. In all the obtained composite bulk samples, the ceramic colonies consist of the dominant phase of tetragonal (t) ZrO2 solid solution (ss) together with the minor phases of monoclinic (m) ZrO2ss and ,-Al2O3. On the other hand, the dominant phase in the metallic colonies changes from Ti3Al (,2) to Tiss (,) with an increase in the t -ZrO2ss volume fraction by abrasion of 3 mol% yttria-stabilized tetragonal polycrystalline zirconia balls during wet mechanical mixing treatments. Such a phase transformation from ,2 to , is considered to be due to the decrease in the aluminum content in the metallic colonies by combination of aluminum with oxygen (i.e., the formation of ,-Al2O3), which is probably taken from ethanol (C2H5OH) into the powders during wet mechanical mixing treatments. The obtained nc composite bulk samples show good Vickers hardness values, which are considerably higher than those estimated from the rule of mixture. [source]

    Abinitio structure determination of m -toluidine by powder X-ray diffraction

    JOURNAL OF APPLIED CRYSTALLOGRAPHY, Issue 3 2004
    Mwaffak Rukiah
    The powder X-ray diffraction pattern of the crystalline phase of m -toluidine has been recorded with a sensitive curved detector (CPS120) at 150,K. The structure has been solved by real-space methods (simulated annealing) followed by Rietveld refinements with phenyl rings as rigid bodies and with soft constraints on bond lengths for peripheral atoms. The cell is monoclinic with space group P21/c and Z = 8. Equivalent molecules form chains along c. The crystalline cohesion is achieved by N,H,N hydrogen bonds between neighbouring chains of non-equivalent molecules and by van der Waals interactions of neighbouring chains of equivalent molecules. The hydrogen-bonding network has been confirmed by lattice-energy minimization. Anisotropic strain effects of the cell have been calculated. The directions of the minimal strains correspond to the directions of the hydrogen bonds. An explanation of the difficulty to crystallize the metastable phase is given. [source]

    Self-assembled structures of hydrophobins HFBI and HFBII

    JOURNAL OF APPLIED CRYSTALLOGRAPHY, Issue 3-1 2003
    Serimaa Ritva
    Hydrophobins are small proteins that function in the growth and development of fungi. The structures of class II hydrophobins HFBI and HFBII from Trichoderma reesei were studied using grazing incidence X-ray diffraction. HFBI was weakly ordered but HFBII formed a highly crystalline coating on water surface. Change from monoclinic to hexagonal structure was observed as the sample dried. The three-dimensional structures differed from the oblique two-dimensional structures observed in Langmuir-Blodgett monolayers of both HFBI and HFBII by atomic force microscopy. [source]

    Energetic materials: variable-temperature crystal structure of ,-NTO

    JOURNAL OF APPLIED CRYSTALLOGRAPHY, Issue 2 2003
    Nadezhda B. Bolotina
    The crystal structure of the metastable , form of 5-nitro-2,4-dihydro-3H -1,2,4-triazol-3-one (,-NTO, monoclinic, P21/c) has been investigated at five temperatures in the range 100,298,K using single-crystal X-ray diffraction techniques. The second-rank thermal expansion tensor has been determined to describe thermal behavior of the crystal. The most significant thermal expansion is in a plane, which is almost perpendicular to the planes of all the NTO molecules. Perpendicular to the plane of maximal thermal expansion, a modest thermal contraction takes place. Both thermal expansion and contraction of the crystal lattice indicate anharmonicity of the atomic thermal motion. The experimental thermal variation of the unit-cell parameters is in qualitative agreement with that previously obtained from molecular dynamics calculations. Rigid-body analysis of the molecular thermal motion was performed using the libration and translation second-rank tensors. Although the translation part of the thermal motion is not strongly anisotropic, the largest displacements of the NTO molecules are oriented in the plane of maximal thermal expansion of the crystal and have significant anharmonic components. The libration motion is more anisotropic, and the largest libration as well as the largest translation principal axes are directed along the C5,N5 bond in each NTO molecule. [source]

    Preparation and microstructure characterization of ball-milled ZrO2 powder by the Rietveld method: monoclinic to cubic phase transformation without any additive

    JOURNAL OF APPLIED CRYSTALLOGRAPHY, Issue 5 2002
    S. Bid
    The phase transformation kinetics of high-energy ball-milled monoclinic ZrO2 have been studied in detail by Rietveld powder structure refinement analysis. In the present study, no stabilizing compound was required to obtain the cubic phase. The fine-grain powder was milled in a planetary ball mill for up to several hours at different BPMRs (ball to powder mass ratios): 10:1, 20:1, 35:1 and 40:1. During the process of ball milling, the monoclinic phase is gradually transformed to the cubic phase. The relative phase abundances of the respective phases, the particle sizes, the r.m.s. strains, the lattice parameter changes, etc., have been estimated from Rietveld analysis of X-ray powder diffraction data. It has been found that a higher BPMR exerts more influence on rapid phase transformation. In the m - to c -ZrO2 phase transformation, no formation of an intermediate tetragonal ZrO2 phase has been found. The small change in the lattice volume of m -ZrO2, which is very close to the lattice volume of c -ZrO2, caused by ball milling may be attributed to this phase change. The formation of the c phase is noticed, in general, after just 1,h of ball milling, and the particle size of the m phase is reduced to a large extent at the first stage of milling and remains almost unchanged with increasing milling time. However, the particle size of the c phase increases with increasing milling time for the samples milled with higher BPMRs (35:1 and 40:1), suggesting that quenching caused by a high impact energy followed by an annealing effect may play a vital role, which is further manifested in the agglomeration of small particles. [source]

    Effect of heat treatment after accelerated aging on phase transformation in 3Y-TZP

    JOURNAL OF BIOMEDICAL MATERIALS RESEARCH, Issue 1 2010
    I. L. Denry
    Abstract Our purpose was to investigate the effect of heat treatment on the reversibility of the tetragonal to monoclinic transformation in 3Y-TZP, and associated surface roughness. The goals were to determine the onset temperature of the reverse transformation, and characterize surface roughness after accelerated aging, and after aging followed by heat treatment. 3Y-TZP disc-shaped specimens were sintered at temperatures from 1300 to 1550°C. The reversibility of the transformation was investigated by X-ray diffraction (XRD) after accelerated aging, followed by heat treatment at temperatures from 350°C up to 850°C. The surface roughness (Rrms) was measured by atomic force microscopy after polishing, after accelerated aging for 1 or 10 h, and after aging followed by heat treatment. XRD showed that the fraction of m -phase increased linearly with grain size after aging for 10 h (1.0,29.8%). The transformation was reversed for all groups after heat treatment at 850°C/min., with only trace amounts of m -phase remaining for the group sintered at 1550°C. A significant increase in mean surface roughness was observed after accelerated aging (1.59,7.45 nm), compared to polished groups (0.83,1.0 nm). However, the mean surface roughness after accelerated aging for either 1 or 10 h, followed by heat treatment at 850°C/min. (1.18,2.1 nm), was not significantly different from that of the polished groups. This was attributed to the reverse transformation. XRD revealed that the monoclinic to tetragonal transformation, was complete after heat treatment at 500°C for 1 min, for specimens sintered at 1550°C and aged 10 h. © 2010 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater, 2010 [source]

    Accelerating aging of zirconia femoral head implants: Change of surface structure and mechanical properties

    JOURNAL OF BIOMEDICAL MATERIALS RESEARCH, Issue 2 2007
    S. Chowdhury
    Abstract Recently, alternations of zirconia ceramic femoral heads of total hip prostheses during in vivo conditions have caused concern in the medical disciplines regarding phase transformation of zirconia prosthetic components. In this paper, we have investigated the mechanical and structural properties of different laboratory aged zirconia femoral heads and correlated changes in mechanical properties with the phase compositions of the sample. From laser microscope observation, cross-sectional Scanning electron microscopy imaging, and X-ray diffraction analysis on the surface of the zirconia femoral heads, we found monoclinic to tetragonal phase transformation in zirconia prostheses over time during the aging process in the laboratory. Mechanical properties, mainly hardness (H) and Young's modulus (E) values, were measured by nanoindentation technique on the surface of these implants. The results showed that both H and E values decreased with increased monoclinic phase in zirconia, thus confirming a phase transformation over time during aging. © 2006 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater, 2006 [source]

    Microfabric characteristics and rheological significance of ultra-high-pressure metamorphosed jadeite-quartzite and eclogite from Shuanghe, Dabie Mountains, China

    JOURNAL OF METAMORPHIC GEOLOGY, Issue 2 2010
    L. WANG
    Abstract Quantitative analysis of the structural evolution of jadeite-quartzite, a rare ultra-high pressure (UHP) rock type from the Dabie Mountains of eastern China, sheds light on the formation and evolution of UHP orogenic belts worldwide. Geological mapping of the Shuanghe area, where jadeite-quartzites crop out, was carried out to determine the spatial relationships between different UHP rocks within this orogen. The deformation mechanisms of jadeite-quartzite, geodynamical parameters (stress, strain, strain rate), and microstructure including lattice preferred orientation (LPO) were determined from six jadeite-quartzite samples from the Shuanghe area. LPOs of clinopyroxene (jadeite and omphacite), garnet, rutile and quartz from these jadeite-quartzite samples are compared with those of three eclogites preserving different degrees of deformation from the Shuanghe area. Microstructural LPOs of jadeite, omphacite, garnet, rutile and quartz were determined using electron backscattered diffraction (EBSD) analysis. Quartz fabrics were largely recrystallized during late, low-grade stages of deformation, whereas garnet shows no strong LPO patterns. Rutile fabrics show a weak LS fabric along [001]. Jadeite and omphacite show the strongest eclogite facies LPO patterns, suggesting that they may provide important information about mantle deformation patterns and control the rheology of deeply subducted continental crust. Microstructural data show that the jadeite LPO patterns are similar to those of omphacite and vary between L- and S-types, which correlate with prolate and oblate grain shape fabrics (SPO); quartz LPOs are monoclinic. Microstructural analysis using TEM shows that the dominant slip systems of jadeite in one sample are (100)[001], (110)[001] and (1 1 0)1/2[110], while in another sample, no dislocations are observed. Abundant dislocations in quartz were accommodated by the dominant slip system (0001)[110], indicating basal glide and represents regional shearing during the exhumation process. This suggests that dislocation creep is the dominant fundamental deformation mechanism in jadeite under UHP conditions. The protoliths of jadeite-quartzite, metasedimentary rocks from the northern passive continental margin of the Yangtze craton, experienced the same deep subduction and were deformed under similar rheological conditions as other UHP eclogite, marble and paragneiss. Experimental UHP deformation of quartzo-feldspathic gneiss with a chemical composition similar to the bulk continental crust has shown that the formation of a jadeite,stishovite rock is associated with a density increase of the host rock similar to the eclogite conversion from basaltic protoliths. The resulting rock can be denser than the surrounding mantle pyrolite up to depths of 660 km (24 GPa). Thus, processes of deep continental subduction may be better-understood through understanding the rheology and mechanical behaviour of jadeite. Jadeite-quartzites such as those from the Shuanghe may be exhumed remnants of deeply-subducted slabs of continental crust, other parts of which subducted past the ,depth of no return', and remain in the deep mantle. [source]

    Conformational polymorphism in aripiprazole: Preparation, stability and structure of five modifications

    JOURNAL OF PHARMACEUTICAL SCIENCES, Issue 6 2009
    Doris E. Braun
    Abstract Five phase-pure modifications of the antipsychotic drug aripiprazole were prepared and characterized by thermal analysis, vibrational spectroscopy and X-ray diffractometry. All modifications can be produced from solvents, form I additionally by heating of form X° to ,120°C (solid,solid transformation) and form III by crystallization from the melt. Thermodynamic relationships between the polymorphs were evaluated on the basis of thermochemical data and visualized in a semi-schematic energy/temperature diagram. At least six of the ten polymorphic pairs are enantiotropically and two monotropically related. Form X° is the thermodynamically stable modification at 20°C, form II is stable in a window from about 62,77°C, and form I above 80°C (high-temperature form). Forms III and IV are triclinic (), I and X° are monoclinic (P21) and form II orthorhombic (Pna21). Each polymorph exhibits a distinct molecular conformation, and there are two fundamental N,HO hydrogen bond synthons (catemers and dimers). Hirshfeld surface analysis was employed to display differences in intermolecular short contacts. A high kinetic stability was observed for three metastable polymorphs which can be categorized as suitable candidates for the development of solid dosage forms. © 2008 Wiley-Liss, Inc. and the American Pharmacists Association J Pharm Sci 98:2010,2026, 2009 [source]

    Polymorphism and pseudopolymorphism of salicaine and salicaine hydrochloride crystal polymorphism of local anaesthetic drugs, part V

    JOURNAL OF PHARMACEUTICAL SCIENCES, Issue 5 2006
    A.C. Schmidt
    Abstract The local anaesthetic drug salicaine hydrochloride (hydroxytetracaine hydrochloride, 4-butylamino-2-hydroxybenzoic acid 2-dimethylaminoethyl ester hydrochloride, SLCHC) and the free-base salicaine (SLC) were characterized by thermal analysis, vibrational and solid-state NMR-spectroscopy, X-ray powder diffraction, X-ray single crystal structure analysis, and water vapor sorption analysis. Additionally, the crystal structures of the anhydrate mod. II° (monoclinic, space group P21/n), the hydrated mod. I (triclinic, space group ), and of the free base (SLC) in the form of the hemihydrate (triclinic, space group ) are discussed. Mod. II° of the polymorphic SLCHC is the thermodynamically stable form at room temperature and is present in commercial products mostly contaminated with a hydrated form that is isomorphic with mod. I. Mod. II° crystallizes from most organic solvents and from the melt below 110°C. Mod. I crystallizes from the melt at temperatures above 110°C, and additionally appears on dehydration of the hydrated mod. I. A third polymorph monotropically related to mod. II° was found by freeze-drying. The free-base SLC was found to crystallize from ethanol/water as a triclinic hemihydrate. © 2006 Wiley-Liss, Inc. and the American Pharmacists Association J Pharm Sci 95:1097,1113, 2006 [source]

    Two new paracetamol/dioxane solvates,a system exhibiting a reversible solid-state phase transformation

    JOURNAL OF PHARMACEUTICAL SCIENCES, Issue 10 2003
    Ranko M. Vrcelj
    Abstract This work reports on the crystal structures of two dioxane solvates of paracetamol that are true polymorphs. The high temperature phase is an orthorhombic form, space group Pbca, Z,=,8, a,=,12.6078(3) Å, b,=,12.1129(2) Å, c,=,13.4138(3) Å, V,=,2048.52(7) Å3, (at 295 K) and the low temperature form is monoclinic, space group P21/c, Z,=,4, a,=,12.325(6) Å, b,=,11.965(4) Å, c,=,13.384(6) Å, ,,=,92.01°, V,=,1972.6(14)Å3 (at 123 K). The structures of these polymorphs are described as is the interrelationship between the two structures. In addition to the structural interrelationship, it is shown that the two forms undergo a reversible phase transformation. Desolvation of either form generates the stable monoclinic phase of paracetamol. © 2003 Wiley-Liss, Inc. and the American Pharmacists Association J Pharm Sci 92:2069,2073, 2003 [source]

    Structural, spectroscopic, and theoretical studies of a very short OHO hydrogen bond in bis(4-(N -methylpiperidinium)-butyrate) hydrobromide

    JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, Issue 5 2009
    bieta Bartoszak-Adamska
    Abstract The molecular structure of bis(4-(N -methylpiperidinium)-butyrate) hydrobromide, (MPBu)2HBr, has been characterized by single crystal X-ray diffraction, infrared and NMR spectroscopies, and by DFT calculations. The crystals of the title compound at 140,K are monoclinic, space group C2/c, with a,=,11.7118(4), b,=,7.8737(2), c,=,23.9240(8),Å3,, ,,=,90.431(3)°, V,=,2206.1(1),Å3, and Z,=,4. Two 4-(N -methylpiperidinium)-butyrate moieties are joined by a very short and centrosymmetric O.H.O hydrogen bond of 2.436(2),Å3,. The piperidine ring adopts a chair conformation with the methyl group in the equatorial and the bulky (CH2)3COO substituent in the axial position. The broad absorption band below 1500,cm,1 in the FTIR spectrum confirms the existence of a very short O,H,O hydrogen bond. The 1H and 13C NMR spectra are interpreted on the basis of 2D experiments and the calculated GIAO/B3LYP/6-31G(d,p) magnetic isotropic shielding tensors. In the optimized structure of the complex, a 4-(N -methylpiperidinium)-butyrate zwitterion interacts with a 4-(N -methylpiperidinium)-butyric acid cation forming an O,. HO hydrogen bond of 2.580,Å3,. Copyright © 2008 John Wiley & Sons, Ltd. [source]

    Crystal structures and phonon modes of Ba(Ca1/2W1/2)O3, Ba(Ca1/2Mo1/2)O3 and Ba(Sr1/2W1/2)O3 complex perovskites investigated by Raman scattering

    JOURNAL OF RAMAN SPECTROSCOPY, Issue 1 2010
    Anderson Dias
    Abstract This work investigates the crystal structures and phonon modes of Ba(Ca1/2W1/2)O3, Ba(Ca1/2Mo1/2)O3 and Ba(Sr1/2W1/2)O3 perovskites by Raman spectroscopy. The samples were produced by conventional solid-state processing at 1200 °C. X-ray diffraction showed that single-phase homogeneous materials were produced, which are cubic or pseudo-cubic in symmetry. The existing controversies in the literature for these complex perovskites were investigated by comparing experimental Raman data with group-theory analysis. Ceramics with Ca and W or Mo were found to be cubic, space group Fm3m. For these materials, four Raman-active bands were observed and the fitting parameters showed that the Ba(Ca1/2Mo1/2)O3 ceramic presents bands at lower wavenumbers if compared with the Ba(Ca1/2W1/2)O3 sample. For the Ba(Sr1/2W1/2)O3 material, two hypotheses were investigated for monoclinic or triclinic structures. The experimental results showed 12 Raman-active modes for this ceramic, which is in perfect agreement with the theoretical predictions for a monoclinic (I2/m) structure. Copyright © 2009 John Wiley & Sons, Ltd. [source]

    UV Raman spectroscopic study on the phase transformation of ZrO2, Y2O3,ZrO2 and SO42,/ZrO2

    JOURNAL OF RAMAN SPECTROSCOPY, Issue 5 2002
    Can Li
    The phase evolution of zirconia (ZrO2), sulfated zirconia (SO42,/ZrO2) and yttrium oxide incorporated zirconia (Y2O3,ZrO2) from the tetrahedral phase to the monoclinic phase was studied using UV Raman spectroscopy, visible Raman spectroscopy and x-ray diffraction (XRD). It is clearly observed that there are discrepancies between the results from the UV Raman spectra, visible Raman spectra and XRD patterns. The phase change from tetragonal to monoclinic is always earlier or at lower calcination temperatures as observed by UV Raman spectroscopy than by visible Raman spectroscopy and XRD. UV Raman spectroscopy is found to be more sensitive at the surface region while visible Raman spectroscopy and XRD supply the information mainly from the bulk. The inconsistency in the results from the three techniques suggests that the phase transformation of zirconia starts from its surface region and then gradually develops into its bulk. For SO42,/ZrO2 and Y2O3,ZrO2, the transformation from the tetragonal to the monoclinic phase is significantly retarded owing to the presence of the sulfated groups and the yttrium oxide. Particularly, the tetragonal phase of Y2O3,ZrO2 can be maintained up to 800 °C although its phase at the surface region changed into monoclinic at 500 °C. Copyright © 2002 John Wiley & Sons, Ltd. [source]