ISSN:
1662-9752
Source:
Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
Topics:
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
Notes:
The ab-initio crystal structure solution via powder diffraction data is often uncomplete. A recent procedure POLPO [1] aims at completing a partial structure model provided by Direct Methods by exploiting the prior information on the polyhedral coordination of the located atoms (tetrahedral or octahedral) and their connectivity has been developed. The POLPO procedure requires that all the cations are correctly labelled and rightly located. This condition does not always occur, particularly when the data quality is poor. A new method is described which is able to locate missing cations and surrounding anions when the cation coordination is tetrahedral or octahedral
Type of Medium:
Electronic Resource
URL:
http://www.tib-hannover.de/fulltexts/2011/0528/02/07/transtech_doi~10.4028%252Fwww.scientific.net%252FMSF.443-444.23.pdf
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