Search results for "X-ray absorption fine structure"
showing 10 items of 220 documents
X-ray-absorption fine-structure study of ZnSexTe1−x alloys
2004
X-ray-absorption fine-structure experiments at different temperatures in ZnSexTe1−x (x=0, 0.1, 0.2, 0.55, 0.81, 0.93, 0.99, and 1.0) have been performed in order to obtain information about the structural relaxation and disorder effects occurring in the alloys. First and second neighbor distance distributions have been characterized at the Se and Zn K edges, using multiple-edge and multiple-scattering data analysis. The first neighbor distance distribution was found to be bimodal. The static disorder associated with the Zn–Te distance variance did not depend appreciably on composition. On the other hand, the static disorder associated with the Zn–Se distance increased as the Se content dimi…
Local structure of A-atom in ABO3 perovskites studies by RMC-EXAFS
2020
The measurements of Sr K-edge XAFS were performed under the approval of Proposal No. 97G042 of Photon Factory (KEK) and partially supported by the Research Grants of Hirosaki University. This work was supported by Bruce Ravel providing data for BTO. Boby Joseph acknowledges IISc Bangalore and ICTP Trieste for financial support through the award of the IISc-ICTP fellowship.
X-ray-absorption spectroscopy ofNd3+-exchanged β-alumina crystal
1996
The results of x-ray-absorption spectroscopy investigations of ${\mathrm{Nd}}^{3+}$ ions in a nearly fully exchanged (93%) sodium \ensuremath{\beta}-alumina crystal are reported. The ${\mathrm{Nd}}^{3+}$ local environment is reconstructed using a multishell best fit procedure and is compared with existing structural models. The experimental extended x-ray-absorption fine-structure (EXAFS) spectra are also compared with model ab initio FEFF6 calculations based on the x-ray-diffraction data for the ${\mathrm{Nd}}^{3+}$ ions located at the BR(2d) and interstitial A(6h) sites of \ensuremath{\beta}-alumina. Neodymium ions are mainly found near the BR(2d) sites of the conduction plane, where they…
Spin crossover in iron(II) tris(2-(2′-pyridyl)benzimidazole) complex monitored by variable temperature methods: synchrotron powder diffraction, DSC, …
2003
Abstract The thermal expansion of the spin crossover system [Fe(pybzim) 3 ](ClO 4 ) 2 · H 2 O (pybzim=2-(2 ′ -pyridyl)benzimidazole) has been determined from powder X-ray data between 50 and 250 K; the wavelength of the synchrotron source was 1.21888(1) A. The unit cell parameters of the triclinic crystal system were a =12.091 A, b =12.225 A, c =14.083 A, α =77.70°, β =80.35°, γ =74.35°, and V =1944.9 A 3 at 250 K. In addition to the linear thermal expansion of the unit cell volume, an extra expansion due to the low-spin (LS) to high-spin (HS) transition is observed. The V ( T ) function shows a sudden increase comparable with the step in the effective magnetic moment at the transition reg…
EXAFS study of the local structure of crystalline and nanocrystalline Y2O3using evolutionary algorithm method
2015
Temperature-dependent local structure and lattice dynamics of yttria (Y2O3) were studied by X-ray absorption spectroscopy. Novel method, which combines the reverse Monte Carlo and evolutionary algorithm techniques, was applied for the analysis of extended X-ray absorption fine structure at the Y K-edge. This approach allowed us to reconstruct 3D atomic structure models of crystalline and nanocrystalline Y2O3.
XAFS STUDIES OF OCTAHEDRAL AMORPHOUS OXIDES
1993
The relationships between the structures of octahedral and tetrahedral amorphous oxides, studied by XAFS spectroscopy, are considered. It was found that a-WO3, a-MoO3, a-V2O5 thin films and glasses have strongly distorted, but well defined, oxygen octahedra, which are joined by vertices (a-WO3, a-MoO3) or by vertices and edges (a-V2O5), and form a random network. At the same time, a-IrO2 and a-NiO have less distorted oxygen octahedra, which form the rutile type and rock salt type nanocrystalline structures. The variation of the structure with the change of the metal valence is considered and the possibility of small radius polaron detection by XAFS is discussed.
Geometric, electronic, and magnetic structure ofCo2FeSi: Curie temperature and magnetic moment measurements and calculations
2005
In this work a simple concept was used for a systematic search for materials with high spin polarization. It is based on two semiempirical models. First, the Slater-Pauling rule was used for estimation of the magnetic moment. This model is well supported by electronic structure calculations. The second model was found particularly for ${\mathrm{Co}}_{2}$ based Heusler compounds when comparing their magnetic properties. It turned out that these compounds exhibit seemingly a linear dependence of the Curie temperature as function of the magnetic moment. Stimulated by these models, ${\mathrm{Co}}_{2}\mathrm{FeSi}$ was revisited. The compound was investigated in detail concerning its geometrical…
Spin-Crossover and Liquid Crystal Properties in 2D Cyanide-Bridged FeII−MI/II Metalorganic Frameworks
2010
Novel two-dimensional heterometallic Fe(II)-M(Ni(II), Pd(II), Pt(II), Ag(I), and Au(I)) cyanide-bridged metalorganic frameworks exhibiting spin-crossover and liquid crystal properties, formulated as {FeL(2)[M(I/II)(CN)(x)](y)}·sH(2)O, where L are the ligands 4-(4-alkoxyphenyl)pyridine, 4-(3,4-dialkoxyphenyl)pyridine, and 4-(3,4,5-trisalkoxyphenyl)pyridine, have been synthesized and characterized. The physical characterization has been carried out by means of EXAFS, X-ray powder diffraction, magnetic susceptibility, differential scanning measurements, and Mössbauer spectroscopy. The 2D Fe(II) metallomesogens undergo incomplete and continuous thermally induced spin transition at T(1/2) ≈ 170 …
Long-Range and Short-Range Structure of Proton-Conducting Y:BaZrO3
2011
Yttrium-doped barium zirconate (BZY) is the most promising candidate for proton-conducting ceramics and has been extensively studied in recent years. The detailed features of the crystal structure, both short-range and long-range, as well as the crystal chemistry driving the doping process, are largely unknown. We use very high resolution X-ray diffraction (HR-XRD) to resolve the crystal structure, which is very slightly tetragonally distorted in BZY, while the local environment around Zr4+ and Y3+ is probed with extended X-ray absorption fine structure (EXAFS), and the symmetry and vibrations are investigated by using Raman spectroscopy. It is found that barium zirconate shows some degree …
Adsorption mechanism of arsenate by zirconyl-functionalized activated carbon
2007
Arsenate [As(V)] and arsenite [As(III)] sorption at the solid-water interface of activated carbon impregnated with zirconyl nitrate (Zr-AC) was investigated using X-ray absorption spectroscopy (XAS) and surface complexation modeling. The XAS data at the Zr K-edge suggest that the structure of the zirconyl nitrate coating is built from chains of edge-sharing ZrO8 trigonal dodecahedra bound to each other through two double hydroxyl bridges. The 8-fold coordination of each Zr atom is completed by four O atoms, which share a bit less than the two theoretically possible bidentate nitrate groups. On impregnation, two of the O atoms may lose their nitrate group and be transformed to hydroxyl group…