By William I. F. David (auth.), Ute Kolb, Kenneth Shankland, Louisa Meshi, Anatoly Avilov, William I.F David (eds.)
ISBN-10: 9400755791
ISBN-13: 9789400755796
ISBN-10: 9400755805
ISBN-13: 9789400755802
The polycrystalline and nanocrystalline states play an more and more vital position in exploiting the homes of fabrics, encompassing purposes as assorted as prescribed drugs, catalysts, sun cells and effort garage. a data of the three-d atomic and molecular constitution of fabrics is key for realizing and controlling their houses, but conventional single-crystal X-ray diffraction tools lose their strength while simply polycrystalline and nanocrystalline samples can be found. it's right here that powder diffraction and single-crystal electron diffraction options take over, considerably extending the diversity of applicability of the crystallographic ideas of constitution choice.
This quantity, a set of training contributions offered on the Crystallographic path in Erice in 2011, in actual fact describes the basics and the cutting-edge of powder diffraction and electron diffraction equipment in fabrics characterisation, encompassing a various variety of disciplines and fabrics stretching from archeometry to zeolites. As such, it's a complete and worthy source for these wishing to achieve an realizing of the extensive applicability of those quickly constructing fields.
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Extra resources for Uniting Electron Crystallography and Powder Diffraction
Example text
Favre-Nicolin V, Cern´ likelihood to improve direct-space ab initio structure determination from powder diffraction. Z Kristallogr 219:847–856 5. Edgar M, Carter VJ, Tunstall DP, Grewal P, Favre-Nicolin V, Cox PA, Lightfoot P, Wright PA (2002) Al2 (CH3 PO3 )3 : Structure solution of a novel aluminium methylphosphonate using a new simulated annealing program and powder X-ray diffraction data. Chem Commun 8:808–809 ˇ y R, Filinchuk Y, Hagemann H, Yvon K (2007) Magnesium borohydride: synthesis and 6.
Pawley GS (1981) Unit-cell refinement from powder diffraction scans. J Appl Crystallogr 14:357–361 14. David WIF, Shankland K, Shankland N (1998) Routine determination of molecular crystal structures from powder diffraction data. W. Stephens 15. David WIF (2004) On the equivalence of the Rietveld method and the correlated integrated intensities method in powder diffraction. J Appl Crystallogr B 37:621 16. Pagola S et al (2010) The structure of malaria pigment “-hematin. Nature 404:307; Pagola S, Stephens PW (2010) PSSP, a computer program for the crystal structure solution of molecular materials from X-ray powder diffraction data.
McCusker and C. 5 Structure Completion and Refinement Whichever method is used to solve the structure, the resulting structural model is usually only approximate and may be incomplete. The final, and often most difficult step of the structure solution procedure, is to complete the model and to refine the structure. Before the atomic coordinates can be refined reliably, all atoms have to be found. To do this, the approximate model is used, not only to calculate the phases of the reflections, but also to partition the intensities of the overlapping ones.
Uniting Electron Crystallography and Powder Diffraction by William I. F. David (auth.), Ute Kolb, Kenneth Shankland, Louisa Meshi, Anatoly Avilov, William I.F David (eds.)
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