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ARRED
STRATEGIES IN STRUCTURE DETERMINATION
FROM POWDER DATA
also in french : 
Translated from a french crystallography course entitled :
"Cours de D.E.A. - Sciences des Matériaux
Université du Maine - Université de Nantes
Filière 4 - Structure et Dynamique des Matériaux - 1992-1993"
Updated February 1997
NEW : SDPD Internet Course
CONTENT
- Introduction
- 1- First routine contact with a material apriori unknown
- 1.1- Camera or diffractometer ?
- 1.2- The routine powder diffraction pattern
- 1.2.1- Preparing the sample
- 1.2.2- Measurement conditions
- 1.2.3- Data treatment
- 1.3- Using the PDF-2 database (ICDD)
- 1.3.1- Automatic search
- 1.3.2- Half-automatic search or by hand
- 1.3.3- Comments about PDF-2
- 2- Materials unidentified by the routine approach
- 2.1- Crystals or not crystals
- 2.2- Indexing powder patterns
- 2.2.1- High quality pattern
- 2.2.2- "Automatic" indexing
- 2.3- Trying to identify a material knowing the cell
- 3- The structure determination from powder data is decided
- 3.1- Limits
- 3.1.1- Conventional in-laboratory diffractometer
- 3.1.2- Synchrotron data
- 3.1.3- Neutron data
- 3.2- Extracting structure factors
- 3.2.1- Whole pattern refinement without cell constraint
- 3.2.2- Whole pattern refinement with cell constraint
- 3.3- Solving the structure
- 3.4- Strategy for structure completion
- 3.5- Structure determination from powder data in the world
- 4- Alternative when no crystal of suitable size is available ?
- Recommended lectures
- WARNING
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