Search results for "Rietveld"
showing 10 items of 75 documents
Powder X-ray diffraction data for potassium silver thiocyanate, AgK(SCN)2 and dipotassium silver thiocyanate, AgK2(SCN)3
2002
Previously unpublished powder X-ray diffraction data for potassium silver thiocyanate, AgK(SCN)2 and dipotassium silver thiocyanate, AgK2(SCN)3 are presented. F30 values for AgK(SCN)2 and AgK2(SCN)3 are 80(0.0075, 50) and 53(0.0089, 63), respectively. The Rietveld refinement of the patterns is also performed. For AgK(SCN)2Rp=6.98, Rwp=11.84, and RBragg=2.9. For AgK2(SCN)3Rp=7.22, Rwp=10.79, and RBragg=5.0.
Iron Doped-ZrSiO4: Structural, Microstructural and Vibrational Characterization
2015
Fex-ZrSiO4 is known for the applications in the ceramic industry such as ceramic pigment. In this article, we focus our attention to the structural, microstructural and vibrational changes of Fex-ZrSiO4 from free-mineralizer precursors, treated at different temperatures in the range of 1100-1600 °C. The refinements of X-ray diffraction patterns show that Fe3+ cations were distributed into tetrahedral sites replacing Si4+. The evolution of the shape distribution analyzed by transmission electron microscopy, reveal a polyhedral morphology at 1100 °C during 3h. In comparison, well-rounded and homogeneous particle size was determined in the sample heated at 1600 °C during 24 h. On the other han…
Discovery of new boron-rich chalcogenides: Orthorhombic B6X (X=S, Se)
2020
The authors thank T. Chauveau (LSPM) for help with Rietveld analysis, A. Jamali (LRCS) for assistance with SEM measurements, and Drs. Y. Tange (SPring-8) and N. Guignot (SOLEIL) for help in synchrotron experiments that were carried out during beamtimes allocated to proposals 2017A1047 & 2018A1121 at SPring-8 and proposal 20170092 at SOLEIL. Ab initio calculations have been performed using Rurik and Arkuda supercomputers. This work was financially supported by the European Union’s Horizon 2020 Research and Innovation Programme under Flintstone2020 project (grant agreement No. 689279). Z.W. thanks the National Science Foundation of China (grant No. 11604159). A.R.O. thanks the Russian Ministr…
New insight into δ-Pu alloy oxidation kinetics highlighted by using in-situ X-ray diffraction coupled with an original Rietveld refinement method
2018
Abstract The reactivity of a δ-Pu alloy was studied under dry oxygen at different temperatures. Phase analysis has shown the presence of α-and β-Pu2O3, PuO2, as well as the destabilisation of the δ-phase. The oxidation kinetics were studied using in-situ X-ray diffraction coupled with an original method of Rietveld refinement enabling an individual monitoring of the growth of each oxide. The results have evidenced a parabolic stage resulting from the thickening of the α-Pu2O3 layer, in which a compressive stress state develops. This stage is followed by the linear growth of a porous PuO2 scale.
Experimental and theoretical study to explain the morphology of CaMoO4 crystals
2018
Abstract CaMoO 4 crystals were prepared by a controlled co-precipitation method and processed in a domestic microwave-assisted hydrothermal system with two different surfactants (ethyl 4-dimethylaminobenzoate and 1,2,4,5-benzenetetracarboxylic dianhydride). The corresponding structures were characterized by X-ray diffraction and Rietveld refinement techniques, Fourier transform infrared spectroscopy, ultraviolet–visible absorption spectroscopy, and photoluminescence measurements. Field emission scanning electron microscopy was used to investigate the morphology of the as-synthesized aggregates. The structure, the surface stability of the (001), (112), (100), (110), (101), and (111) surfaces…
On the existence of a pyrochlore-type phase in the system Bi2O3–TiO2
1995
The existence of a bismuth titanate in the range between Bi 2 Ti 4 O 11 (Bi 2 O 3 . 4 TiO 2 ) and Bi 4 Ti 3 O 12 (2 Bi 2 O 3 . 3 TiO 2 ) has been investigated by X-ray diffraction of samples prepared by solid state reactions. For reaction temperatures above 1100 °C and a starting composition Bi 2 O 3 . 2 TiO 2 there appeared additional lines which could be attributed to a cubic face-centred cell with a = 10.354 A. A multiphase Rietveld analysis based on X-ray powder diffraction data confirmed the structural model of a pyrochlore for this compound. There is evidence that this phase belongs to the group of defect pyrochlores with a Bi 3+ -deficiency resulting in a composition of Bi 1.833 Ti 2…
Isomerism in [MCl2(ERR‘)2] (M = Pd, Pt; E = S, Se; R, R‘ = Me, Ph)
2006
A series of thioether and selenoether complexes [MCl2(EPh2)2] and [MCl2(SMePh)2] (M = Pt, Pd; E = S, Se) have been prepared and characterized to explore the isomerism of the complexes in solution and in the solid state. The NMR spectroscopic information indicates that only one isomer is present in solution in case of the palladium complexes, while two isomers are formed in the case of most platinum complexes. Single-crystal X-ray structures of trans-[PdCl2(SPh2)2] (1t), trans-[PdCl2(SePh2)2] (2t), cis-[PtCl2(SePh2)2] (4c), trans-[PdCl2(SMePh)2] (5t), and trans-[PtCl2(SMePh)2] (7t) are reported and have been used as starting points for the X-ray powder diffraction structure determinations us…
Cation Distribution in a Titanium Ferrite Fe2.75Ti0.25O4Measured byin-SituAnomalous Powder Diffraction Using Rietveld Refinement
1998
Many ferrites contain different cations with various valence states and location in the spinel structure. In compounds such as these, only a combination of different techniques such as Mussbauer spectroscopy, IR analysis, and thermogravimetry allows the distribution of cations to be obtained. For very complicated distributions, the mathematical decomposition of derivative thermogravimetric curves (DTG) leading to quantitative distribution is uncertain. In this paper, we present an alternative technique based on resonant diffraction. The anomalous scattering of each cation in the crystalline material is used to determine its amount and position by Rietveld refinement. Since the energy for su…
Uncovering the metastable γ-Ag2WO4 phase: a joint experimental and theoretical study
2017
The synthesis of metastable solid phases is a pivotal starting point for innovative materials research. Here, we report the synthesis by means of a precipitation method of the metastable cubic γ-Ag2WO4 phase under ambient conditions. Different experimental techniques such as X-ray diffraction (XRD) with Rietveld refinement, field emission scanning electron microscopy (FE-SEM), micro-Raman/ultraviolet-visible (UV-vis) diffuse reflectance, photoluminescence spectroscopies, and differential scanning calorimetry (DSC) were employed. To complement the experimental data, the geometry, morphology, vibrational and electronic structure of γ-Ag2WO4 were characterized and evaluated using first-princip…
Heptane Adsorption in Silicalite-1: Neutron Scattering Investigation
2007
International audience; Structural properties of confined deuterated n-heptane in silicalite-1 have been investigated by neutron scattering experiments during the adsorption process. At 300 K, the adsorption isotherm shows a sharp inflection at a loading near Nads ) 4 molecules per silicalite-1 unit cell. In addition, the diffusivities obtained from recent QENS data exhibit a loading dependence. Our motivation is to find structural signatures of the peculiar behavior of n-heptane in silicalite-1 and to check the numerous computer simulation findings of this behavior. Our detailed neutron diffraction investigation agrees with the MONO-ORTHO phase transition of the silicalite-1 above a Nads v…