2019
DOI: 10.1063/1.5093714
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Pushing data quality for laboratory pair distribution function experiments

Abstract: Over the last decade, some studies with laboratory pair distribution function (PDF) data emerged. Yet, limited Qmax or instrumental resolution impeded in-depth structural refinements. With more advanced detector technologies, the question arose how to design novel PDF equipment for laboratories that will allow decent PDF refinements over r = 1–70 Å. It is crucial to reflect the essential requirements, namely, monochromatic X-rays, suppression of air scattering, instrumental resolution, and overall measurement … Show more

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Cited by 41 publications
(39 citation statements)
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“…For more information on this dedicated diffractometer for pair distribution function analyses, please see ref. . All samples were sealed in glass capillaries (Ø = 0.5 mm) prior to measurement collection, which was carried out in the Q ‐range of 0.3–20.5 Å −1 .…”
Section: Methodsmentioning
confidence: 99%
See 1 more Smart Citation
“…For more information on this dedicated diffractometer for pair distribution function analyses, please see ref. . All samples were sealed in glass capillaries (Ø = 0.5 mm) prior to measurement collection, which was carried out in the Q ‐range of 0.3–20.5 Å −1 .…”
Section: Methodsmentioning
confidence: 99%
“…In case of all crystalline samples, the fits were carried out using PDFGui . The instrumental resolution parameter q damp (0.011) and q broad (0.010) corresponding to the used instrument are known from a LaB 6 standard . After accounting for the background and sample absorption, the initial refinement included: 1) the scale factor and the atomic correlated motion factor, followed by 2) the lattice parameters.…”
Section: Methodsmentioning
confidence: 99%
“…For more information on this dedicated diffractometer for pair distribution function analysis, see ref. 41. Inductively coupled plasma optical emission spectroscopy (ICP-OES) was performed with an iCAP 6500 Duo from Thermo Scientific via a six-point calibration.…”
Section: Standard Characterization Methodsmentioning
confidence: 99%
“…For more information on this dedicated diffractometer for pair distribution function analysis, see. [35] PDF processing was carried out with xPDFsuite [36] using a Q max of 13.0 to 17.5 Å À 1 , and fitting was done with diffpy-CMI. [37] Parameters refined were the scale, cell parameters, crystallite size, correlated atomic motion, atomic position of oxygen, occupancy of octahedral sites and thermal parameters.…”
Section: Characterizationmentioning
confidence: 99%