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Crystallography
 
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Powder Diffraction / Zeolites


Methods of structure determination from powder diffraction data

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:

Laue
Laue Microdiffraction

C. Dejoie, S. Smeets, Ch. Baerlocher, N. Tamura, P. Pattison, R. Abela and L.B. McCusker "Serial snapshot crystallography for materials science with SwissFEL" (2015) IUCrJ, 2, 361-370

C. Dejoie, L.B. McCusker, Ch. Baerlocher, M. Kunz and N. Tamura, "Can Laue microdiffraction be used to solve and refine complex inorganic structures?" (2013) J. Appl. Crystallogr. 46, 1805-1816

C. Dejoie, L.B. McCusker, Ch. Baerlocher, R. Abela, B. Patterson, M. Kunz and N. Tamura, "Using a non-monochromatic microbeam for Serial Snapshot Crystallography" (2013), J. Appl. Crystallogr. 46, 791-794

C. Dejoie, M. Kunz, N. Tamura, C. Bousige, K. Chen, S. Teat, C. Beavers and Ch. Baerlocher, "Determining the energy-dependent X-ray flux variation of a synchrotron beamline using Laue diffraction patterns" (2010) J. Appl. Crystallogr. 44, 177-183


pCF_Icon
Adapting the charge-flipping algorithm to powder diffraction data

D. Sisak, Ch. Baerlocher, L.B. McCusker, T. Yoshinari and D. Seebach, "Solving the structures of light-atom compounds with powder charge flipping" (2014) J. Appl. Crystallogr. 47, 1569-1576

D. Sisak, Ch. Baerlocher, L.B. McCusker and C.J. Gilmore, "Optimizing the input parameters for powder charge flipping" (2012) J. Appl. Crystallogr. 45, 1125-1135

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" (2011) J. Appl. Crystallogr. 44, 1023-1032

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" (2008) Nature Mater. 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" (2007) Science 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", (2007) Z. Kristallogr. 222, 47-53

HRTEM_Icon
Using electron microscopy to complement powder diffraction

S. Smeets, L.B. McCusker, Ch. Baerlocher, D. Xie, C.-Y. Chen and S.I. Zones, "SSZ-87: a borosilicate zeolite with unusually flexible 10-ring pore openings" (2015) J. Am. Chem. Soc. 137, 2015-2020

L.B. McCusker and Ch. Baerlocher, "Electron crystallography as a complement to X-ray powder diffraction techniques" (2013) Z. Kristallogr. 228, 1-10

L.B. McCusker and Ch. Baerlocher, "Using electron microscopy to complement X-ray powder diffraction data to solve complex crystal structures" (2009) Chem. Commun. 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" (2008) J. Appl. Crystallogr. 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" (2007) Science 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" (2006) Nature 444, 79-81

Tex_IP_Icon
Using textured samples to generate more single-crystal-like data

J. Grässlin, L.B. McCusker, Ch. Baerlocher, F. Gozzo, B. Schmitt and L. Lutterotti, "Advances in exploiting preferred orientation in the structure analysis of polycrystalline materials" (2013) J. Appl. Crystallogr. 46, 173-180

Ch. Baerlocher, L.B. McCusker, S. Prokic and T. Wessels, "Exploiting texture to estimate the relative intensities of overlapping reflections" (2004) Z. Kristallogr. 219, 803-819

T. Wessels, Ch. Baerlocher and L.B. McCusker, "Single-crystal-like diffraction data from polycrystalline materials" (1999) Science, 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" (1999) J. Am. Chem. Soc. 121, 6242-6247

SE_Icon
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" (2002) J. Appl. Crystallogr.35, 243-252

S. Brenner, L.B. McCusker and Ch. Baerlocher, "Using a structure envelope to facilitate structure solution from powder diffraction data" (1997) J. Appl. Crystallogr. 30, 1167-1172

FOCUS_Icon
Incorporating crystal chemical information into the structure determination process

S. Smeets, L.B. McCusker, Ch. Baerlocher, E. Mugnaioli and U. Kolb, "Using FOCUS to solve zeolite structures from 3D electron diffraction data" (2013) J. Appl. Crystallogr. 46, 1017-1023.

R.W. Grosse-Kunstleve, L.B. McCusker and Ch. Baerlocher, "Zeolite structure determination from powder diffraction data: applications of the FOCUS method", (1999) J. Appl. Crystallogr. 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" (1997) J. Appl. Crystallogr. 30, 985-995

 

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