Crystal structure refinement of Co-doped lanthanum chromites

Results of crystal structure refinements and phase quantification for samples of Co-doped lanthanum chromites with nominal composition LaCr(1-x)Co(x)O(3), for x=0.00, 0.10, 0.20, and 0.30, prepared by combustion synthesis are presented. The resulting powders were characterized by scanning electron microscopy and X-ray diffraction (XRD). The XRD patterns were obtained with Cu K alpha radiation for non-doped lanthanum chromite sample and additionally with Cr K alpha radiation for Co-doped lanthanum chromites samples, in order to enhance the signal from scattering. Rietveld analysis of XRD data showed that the studied samples presented the lanthanum chromite with an orthorhombic structure (Pnma), except for the composition with x=0.30, in which the space group was found to be R (3) over barc. (C) 2008 International Centre for Diffraction Data.

Investigation on the structure of liquid N-methylformamide-dimethylsulfoxide mixtures

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

A Monte Carlo Revisiting of N-Methylformamide and Acetone

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Crystallization and preliminary X-ray diffraction analysis of XAC1151, a small heat-shock protein from Xanthomonas axonopodis pv. citri belonging to the alpha-crystallin family

The hspA gene (XAC1151) from Xanthomonas axonopodis pv. citri encodes a protein of 158 amino acids that belongs to the small heat-shock protein ( sHSP) family of proteins. These proteins function as molecular chaperones by preventing protein aggregation. The protein was crystallized using the sitting-drop vapour-diffusion method in the presence of ammonium phosphate. X-ray diffraction data were collected to 1.65 angstrom resolution using a synchrotron-radiation source. The crystal belongs to the rhombohedral space group R3, with unit-cell parameters a = b = 128.7, c = 55.3 angstrom. The crystal structure was solved by molecular-replacement methods. Structure refinement is in progress.

Effect of PbO excess on the formation of lead magnesium niobate perovskite by the columbite method

The effect of lead excess on the pyrochlore-type formation in Pb(Mg1/3Nb2/3)O-3 (PMN) powders has been investigated. The polymeric precursor method was used in the synthesis of the columbite in association to the partial oxalate method to synthesize the PMN powder samples. Structure refinement of the columbite precursor and PMN powders was carried out using the Rietveld method. The quantitative phase analysis showed that the amount of perovskite phase is not affected by PbO excess, but a great excess drives the pyrochlore-type formation so that 3 wt.% of PbO causes the predominance of Mg-containing pyrochlore phase. Using the refined data obtained from the Rietveld refinement, the compositional fluctuation in the perovskite phase was calculated from Nb/Mg ratio values and Pb occupation factor. Mg inclusion occurs concomitant with Ph one into PMN perovskite phase and this effect is directed by PbO excess during powder synthesis. (C) 2003 Elsevier B.V. All rights reserved.

Neutron Diffraction Study of Liquid N-Methylformamide Using EPSR Simulation

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Low-temperature structural effects in the (TMTSF)2PF6 and AsF6 Bechgaard salts

We present a detailed low-temperature investigation of the statics and dynamics of the anions and methyl groups in the organic conductors (TMTSF) 2PF6 and (TMTSF)2AsF6 (TMTSF: tetramethyl-tetraselenafulvalene). The 4 K neutron-scattering structure refinement of the fully deuterated (TMTSF)2PF6-D12 salt allows locating precisely the methyl groups at 4 K. This structure is compared to the one of the fully hydrogenated (TMTSF)2PF6-H12 salt previously determined at the same temperature. Surprisingly, it is found that deuteration corresponds to the application of a negative pressure of 5×102 MPa to the H12 salt. Accurate measurements of the Bragg intensity show anomalous thermal variations at low temperature both in the deuterated PF 6 and AsF6 salts. Two different thermal behaviors have been distinguished. Small Bragg-angle measurements reflect the presence of low-frequency modes at characteristic energies θE = 8.3 K and θE = 6.7 K for the PF6-D12 and AsF6-D12 salts, respectively. These modes correspond to the low-temperature methyl group motion. Large Bragg-angle measurements evidence an unexpected structural change around 55 K, which probably corresponds to the linkage of the anions to the methyl groups via the formation of F...D-CD2 bonds observed in the 4 K structural refinement. Finally we show that the thermal expansion coefficient of (TMTSF)2PF6 is dominated by the librational motion of the PF6 units. We quantitatively analyze the low-temperature variation of the lattice expansion via the contribution of Einstein oscillators, which allows us to determine for the first time the characteristic frequency of the PF6 librations: θE ≈ 50 K and θE = 76 K for the PF6-D12 and PF6-H12 salts, respectively. © 2013 American Physical Society.

Síntese e caracterização de cátodos de perovskitas 'La IND.0,6''Sr IND.0,4''Fe IND.y''Co IND.1-y''O IND.3-'delta'', para células a combustível de eletrólito sólido (SOFC) operando em temperaturas intermediárias

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Reação de redução de oxigênio sobre perovskitas La1-xSrxFeyCo1-yO3-δ, para células a combustível de óxido sólido (SOFC)

Pós-graduação em Ciência e Tecnologia de Materiais - FC

Estudo de N-metilformamida em meio aquoso e não aquoso (THF)

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Influência dos dopantes potássio e lítio na cerâmica relaxora niobato de chumbo e magnésio (PMN)

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Characterization of tetraethylene glycol passivated iron nanoparticles

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Structural insights for fatty acid binding in a Lys49-phospholipase A(2): crystal structure of myotoxin II from Bothrops molojeni complexed with stearic acid

The crystal structure of dimeric Lys49-phospholipase A2 myotoxin-II from Bothrops moojeni (MjTX-II) co-crystallized with stearic acid (C18H36O2) has been determined at a resolution of 1.8 angstrom. The electron density maps permitted the unambiguous inclusion of six stearic acid molecules in the refinement. Two stearic acid molecules could be located in the substrate-binding cleft of each monomer in positions, which favor the interaction of their carboxyl groups with active site residues. The way of binding of stearic acids to this Lys49-PLA(2)s is analogous to phospholipids and transition state analogues to catalytically active PLA(2)s. Two additional stearic acid molecules were located at the dimer interface region, defining a hitherto unidentified acyl-binding site on the protein surface. The strictly conserved Lys122 for Lys49-PLA(2)s may play a fundamental role for stabilization of legend-protein complex. The comparison of MjTX-II/satiric acid complex with other Lys-PLA(2)s structures whose putative fatty acids were located at their active site is also analysed. Molecular details of the stearic acid/protein interactions provide insights to binding in croup I/II PLA(2)s and to the possible interactions of Lys49-PLA(2)s with target membranes. (c) 2004 Elsevier SAS. All rights reserved.

Synthesis of (Ca,Nd)TiO3 powders by complex polymerization, Rietveld refinement and optical properties

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Synthesis, characterization, structural refinement and optical absorption behavior of PbWO(4) powders

The present paper describes the synthesis, characterization, structural refinement and optical absorption behavior of lead tungstate (PbWO(4)) powders obtained by the complex polymerization method heat treated at different temperatures for 2h in air atmosphere. PbWO(4) powders were characterized by X-ray diffraction (XRD), Rietveld refinement, Fourier transform Raman (FT-Raman) spectroscopy and ultraviolet visible (UV-vis) absorption spectroscopy measurements. XRD, Rietveld refinement and FT-Raman revealed that PbWO(4) powders are free of secondary phases and crystallizes in a tetragonal structure. The UV-vis absorption spectroscopy measurements suggest the presence of intermediary energy levels into the band gap of structurally disordered powders. (C) 2008 Elsevier B.V. All rights reserved.