ETH - CRYSTAL - Powder Diffraction / Zeolites

Because many technologically and industrially important materials are synthesized and used in polycrystalline form, methods of structure analysis using powder diffraction data need to be developed. The Rietveld or whole-profile method of structure refinement allows relatively complex structures to be analyzed, but a starting structural model is required. In an attempt to derive such starting models directly from the powder diffraction data, we are pursuing several different approaches:

	Adapting the charge-flipping algorithm to powder diffraction data D. Xie, Ch. Baerlocher and L.B. McCusker, "Using phases retrieved from two-dimensional projections to facilitate structure solution from X-ray powder diffraction data" J. Appl. Crystallogr. (2011) in press Ch. Baerlocher, D. Xie, L.B. McCusker, S.-J. Hwang, I.Y. Chan, K. Ong, A.W. Burton and S.I. Zones, "Ordered silicon vacancies in the framework structure of the zeolite catalyst SSZ-74" Nature Mater. (2008), 7, 631-635 Ch. Baerlocher, F. Gramm, L. Massüger, L.B. McCusker, Z. He, S. Hovmöller and X. Zou, "Structure of the polycrystalline zeolite catalyst IM-5 solved by enhanced charge flipping", Science (2007), 315, 1113-1116 Ch. Baerlocher, L.B. McCusker and L. Palatinus, "Charge flipping combined with histogram matching to solve complex crystal structures from powder diffraction data", Z. Kristallogr. (2007), 222, 47-53
	Using electron microscopy to complement powder diffraction L.B. McCusker and Ch. Baerlocher, "Using electron microscopy to complement X-ray powder diffraction data to solve complex crystal structures", Chem. Commun. (2009), 1439-1451 D. Xie, Ch. Baerlocher and L.B. McCusker, "Combining precession electron diffraction dta with X-ray powder diffraction data to facilitate structure solution", J. Appl. Crystallogr. (2008) 41, 1115-1121 Ch. Baerlocher, F. Gramm, L. Massüger, L.B. McCusker, Z. He, S. Hovmöller and X. Zou, "Structure of the polycrystalline zeolite catalyst IM-5 solved by enhanced charge flipping", Science (2007), 315, 1113-1116 F. Gramm, Ch. Baerlocher, L.B. McCusker, S.J. Warrender, P.A. Wright, B. Han, S.B. Hong, Z. Liu, T. Ohsuna and O. Terasaki, "Complex zeolite structure solved by combining powder diffraction and electon microscopy", Nature (2006), 444, 79-81
	Using textured samples to generate more single-crystal-like data Ch. Baerlocher, L.B. McCusker, S. Prokic and T. Wessels, "Exploiting texture to estimate the relative intensities of overlapping reflections", Z. Kristallogr. (2004), 219, 803-819 T. Wessels, Ch. Baerlocher and L.B. McCusker, "Single-crystal-like diffraction data from polycrystalline materials", Science (1999), 284, 477-479 T. Wessels, Ch. Baerlocher, L.B. McCusker and E.J. Creyghton, "An ordered form of the extra-large-pore zeolite UTD-1: synthesis and structure analysis from powder diffraction data", J. Am. Chem. Soc. (1999) 121, 6242-6247
	Generating structure envelopes and using them to facilitate structure determination S. Brenner, L.B. McCusker and Ch. Baerlocher, "The application of structure envelopes in structure determination from powder diffraction data", J. Appl. Cryst. (2002) 35, 243-252 S. Brenner, L.B. McCusker and Ch. Baerlocher, "Using a structure envelope to facilitate structure solution from powder diffraction data", J. Appl. Cryst. (1997) 30, 1167-1172
	Incorporating crystal chemical information into the structure determination process R.W. Grosse-Kunstleve, L.B. McCusker and Ch. Baerlocher, "Zeolite structure determination from powder diffraction data: applications of the FOCUS method", J. Appl. Cryst. (1999) 32, 536-542 R.W. Grosse-Kunstleve, L.B. McCusker and Ch. Baerlocher, "Powder Diffraction Data and Crystal Chemical Information Combined in an Automated Structure Determination Procedure for Zeolites", J. Appl. Cryst. (1997) 30, 985-995

Wichtiger Hinweis:
Diese Website wird in älteren Versionen von Netscape ohne graphische Elemente dargestellt. Die Funktionalität der Website ist aber trotzdem gewährleistet. Wenn Sie diese Website regelmässig benutzen, empfehlen wir Ihnen, auf Ihrem Computer einen aktuellen Browser zu installieren. Weitere Informationen finden Sie auf
folgender Seite.

Important Note:
The content in this site is accessible to any browser or Internet device, however, some graphics will display correctly only in the newer versions of Netscape. To get the most out of our site we suggest you upgrade to a newer browser.
More information