Analysis of powder diffraction data collected with synchrotron X-ray and multiple 2D X-ray detectors applying a beta-distribution peak profile model

2017 ◽  
Vol 32 (S1) ◽  
pp. S172-S178 ◽  
Author(s):  
Takashi Ida ◽  
Kento Wachi ◽  
Daiki Hattan ◽  
Shoki Ono ◽  
Shoji Tachiki ◽  
...  
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Beta Distribution ◽  
Diffraction Measurement ◽  
Intensity Data ◽  
Powder Diffraction Data ◽  
Diffraction Intensity ◽  
Distribution Profile ◽  
Profile Function ◽  
X Ray

A powder diffraction measurement system constructed on a beam-line BL5S2 at Aichi Synchrotron Radiation Center in Seto, Japan, has been modified for extensive use of two-dimensional (2D) X-ray detectors. Four flat 2D detectors are currently mounted on the movable stages on supporting rods radially attached to the 2Θ-wheel of the goniometer with the interval of 25°. The 2D powder diffraction intensity data are reduced to conventional 1D format of powder diffraction data by the method based on averaging of the pixel intensities with geometrical corrections, which also enables evaluation of standard uncertainties about the reduced intensity data. The 1D powder diffraction data of a 0.1 mm-capillary LaB6 (NIST SRM660b) sample obtained at the camera length of 340 mm have shown almost symmetric peak profile with slight asymmetry simulated by a beta-distribution profile function.

Deconvolution–convolution treatment on powder diffraction data collected with CuKα X-ray and NiKβ filter

2018 ◽  
Vol 33 (2) ◽  
pp. 80-87 ◽  
Author(s):  
Takashi Ida ◽  
Shoki Ono ◽  
Daiki Hattan ◽  
Takehiro Yoshida ◽  
Yoshinobu Takatsu ◽  
...  
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Background Intensity ◽  
Intensity Data ◽  
Powder Diffraction Data ◽  
Diffraction Intensity ◽  
Powder Specimen ◽  
One Dimensional ◽  
X Ray ◽  
Strip Detector

A method to remove small CuKβ peaks and step structures caused by NiK-edge absorption as well as CuKα2 sub-peaks from powder diffraction intensity data measured with Cu-target X-ray source and Ni-foil filter is proposed. The method is based on deconvolution–convolution treatment applying scale transform of abscissa, Fourier transform, and a realistic spectroscopic model for the source X-ray. The validity of the method has been tested by analysis of the powder diffraction data of a standard LaB6 powder (NIST SRM660a) sample, collected with the combination of CuKα X-ray source, Ni-foil Kβ filter, flat powder specimen and one-dimensional Si strip detector. The diffraction intensity data treated with the method have certainly shown background intensity profile without CuKβ peaks and NiK-edge step structures.

Use of TALP with laboratory powder diffraction data from 2D detectors

2013 ◽  
Vol 28 (S2) ◽  
pp. S481-S490
Author(s):  
Oriol Vallcorba ◽  
Anna Crespi ◽  
Jordi Rius ◽  
Carles Miravitlles
Keyword(s):  
Organic Compounds ◽  
Structural Study ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Powder Pattern ◽  
Experimental Setup ◽  
Intensity Data ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Molecular Compounds

The viability of the direct-space strategy TALP (Vallcorba et al., 2012b) to solve crystal structures of molecular compounds from laboratory powder diffraction data is shown. The procedure exploits the accurate metric refined from a ‘Bragg-Brentano’ powder pattern to extract later the intensity data from a second ‘texture-free’ powder pattern with the DAJUST software (Vallcorba et al., 2012a). The experimental setup for collecting this second pattern consists of a circularly collimated X-ray beam and a 2D detector. The sample is placed between two thin Mylar® foils, which reduces or even eliminates preferred orientation. With the combination of the DAJUST and TALP software a preliminary but rigorous structural study of organic compounds can be carried out at the laboratory level. In addition, the time-consuming filling of capillaries with diameters thinner than 0.3mm is avoided.

X-ray Powder Diffraction Data and Structure Refinement of TeO3

1988 ◽  
Vol 3 (3) ◽  
pp. 175-176 ◽  
Author(s):  
M. Dušek ◽  
J. Loub
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Structure Refinement ◽  
Intensity Data ◽  
Powder Diffraction Data ◽  
Space Group ◽  
X Ray ◽  
Powder Diffractometer

AbstractThe structure of TeO3, first published by Dumora and Hagenmuller (1968), was redetermined from new X-ray data collected with a powder diffractometer using space group R3̄c with a = 4.901(2), c = 13.030(4) Å, V = 271.05(8) Å3 and Z = 6. Intensity data were obtained with CuKα, radiation (λ = 1.540598 Å). Structure refinement was performed with 49 reflections and led to R = 0.058. The material is isostructural with FeF3. Powder data are given.

Powder X-Ray Structure Refinement Applying a Theory for Particle Statistics

2013 ◽  
Vol 203-204 ◽  
pp. 3-8 ◽  
Author(s):  
Takashi Ida
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Structure Refinement ◽  
Likelihood Estimation ◽  
Data Sets ◽  
Powder Diffraction Data ◽  
Diffraction Intensity ◽  
X Ray ◽  
Statistical Errors ◽  
Particle Statistics

A new method for analysis of powder diffraction intensity data recently developed by the author has been modified to include the effects of possible statistical errors in the goniometer angle 2Θ. The analytical method is based on the maximum-likelihood estimation. Structure parameters refined by the method for fluorapatite Ca5(PO4)3F, anglesite PbSO4and barite BaSO4 have become closer to those obtained by single-crystal structure analyses than the results obtained by applications of a conventional Rietveld refinement to the same powder diffraction data, similarly to the previous analyses, where the errors in 2Θ are not included. The statistical errors about 2Θ are estimated at Δ2Θ = 0.0030º, 0.00099º and 0.0036º from the powder diffraction data sets of fluoroapatite, anglesite and barite, respectively.

Solving a superstructure from two-wavelength x-ray powder diffraction data - a simulation

2003 ◽  
Vol 12 (3) ◽  
pp. 310-314
Author(s):  
Chen Jian-Rong ◽  
Gu Yuan-Xin ◽  
Fan Hai-Fu
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Powder Diffraction Data ◽  
X Ray

Crystallographic study of ternary ordered skutterudite IrGe1.5Se1.5

2010 ◽  
Vol 25 (3) ◽  
pp. 247-252 ◽  
Author(s):  
F. Laufek ◽  
J. Návrátil
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Rietveld Method ◽  
Crystallographic Data ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Crystallographic Study ◽  
Related Phase ◽  
The Ideal

The crystal structure of skutterudite-related phase IrGe1.5Se1.5 has been refined by the Rietveld method from laboratory X-ray powder diffraction data. Refined crystallographic data for IrGe1.5Se1.5 are a=12.0890(2) Å, c=14.8796(3) Å, V=1883.23(6) Å3, space group R3 (No. 148), Z=24, and Dc=8.87 g/cm3. Its crystal structure can be derived from the ideal skutterudite structure (CoAs3), where Se and Ge atoms are ordered in layers perpendicular to the [111] direction of the original skutterudite cell. Weak distortions of the anion and cation sublattices were also observed.

X-ray powder diffraction data for Ba3MnSi2O8—A new phase in the system BaO–MnO–SiO2

1996 ◽  
Vol 11 (1) ◽  
pp. 26-27 ◽  
Author(s):  
Irena Georgieva ◽  
Ivan Ivanov ◽  
Ognyan Petrov
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Data Interpretation ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
New Phase

A new compound—Ba3MnSi2O8 in the system BaO–MnO–SiO2 was synthesized and studied by powder X-ray diffraction. The compound is hexagonal, space group—P6/mmm, a=5.67077 Å, c=7.30529 Å, Z=1, Dx=5.353. The obtained powder X-ray diffractometry (XRD) data were interpreted by the Powder Data Interpretation Package.

The crystal structures of solvent-free alkali-metal squarates from powder diffraction data

2005 ◽  
Vol 220 (11) ◽  
Author(s):  
Robert E. Dinnebier ◽  
Hanne Nuss ◽  
Martin Jansen
Keyword(s):  
High Resolution ◽  
Alkali Metal ◽  
Crystal Structures ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Room Temperature ◽  
Solvent Free ◽  
Crystallographic Data ◽  
Powder Diffraction Data ◽  
X Ray

AbstractThe crystal structures of solvent-free lithium, sodium, rubidium, and cesium squarates have been determined from high resolution synchrotron and X-ray laboratory powder patterns. Crystallographic data at room temperature of Li

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