PDFgetX2: a GUI-driven program to obtain the pair distribution function from X-ray powder diffraction data

2004 ◽  
Vol 37 (4) ◽  
pp. 678-678 ◽  
Author(s):  
Xiangyun Qiu ◽  
Jeroen W. Thompson ◽  
Simon J. L. Billinge
Keyword(s):  
Distribution Function ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Pair Distribution Function ◽  
Powder Diffraction Data ◽  
X Ray

Effects of Bragg peak profiles and nanoparticle sizes on the real-space pair distribution function

2005 ◽  
Vol 38 (1) ◽  
pp. 55-61 ◽  
Author(s):  
Il-Kyoung Jeong ◽  
M. J. Graf ◽  
R. H. Heffner
Keyword(s):  
Distribution Function ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Pair Distribution Function ◽  
Bragg Peak ◽  
Real Space ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Bragg Peak Profiles ◽  
Peak Widths

A study of the effects of Bragg peak profiles and nanoparticle size broadening on the real-space pair distribution function (PDF) is presented, using `synthetic' powder diffraction data. Bragg peak profiles from both asymmetric time-of-flight (TOF) spallation neutron data and symmetric synchrotron X-ray data are considered. Due to their asymmetric peak profiles, the TOF data cause artificial shifts of the PDF peak positions towards higher pair distances. Coupled with this effect is a broadening of the PDF peak widths due to aQ-dependent spectrometer resolution, making reliable refinement of thermal parameters difficult. These effects become more pronounced as theQresolution becomes worse. By contrast, the symmetric X-ray powder diffraction data do not cause a systematic shift of the PDF peak positions, and the broadening of the PDF peak widths has a relatively minor effect on the extraction of the thermal parameters. Finally, nanoparticle size broadening of the asymmetric neutron TOF powder diffraction data causes a shift of the PDF peak positions towards lowerrvalues and smears the PDF intensities from one atomic shell to another.

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.

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.

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