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Zeolite structure determination from powder diffraction data: applications of the FOCUS method
Author(s) -
GrosseKunstleve R. W.,
McCusker L. B.,
Baerlocher Ch.
Publication year - 1999
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889899003453
Subject(s) - zeolite , focus (optics) , molecular sieve , topology (electrical circuits) , powder diffraction , diffraction , materials science , computer science , chemistry , crystallography , physics , mathematics , organic chemistry , optics , catalysis , combinatorics
The FOCUS approach to zeolite structure determination from powder diffraction data has been applied to data from four different zeolitic materials. The solutions of the structures of two aluminophosphate molecular sieves, YUL‐89 (AWO topology) and YUL‐90 (ZON topology), are used to demonstrate routine applications of the procedure. The high‐silica zeolite ZSM‐5 (MFI topology), which has 12 Si atoms (38 framework atoms) in the asymmetric unit, and the gallophosphate cloverite (‐CLO topology), the framework of which is not fully fourfold connected, provide examples of extreme cases, which challenge the limits of the FOCUS algorithm. Taken together, the four examples give an overview of the practical aspects of the FOCUS method and illustrate its potential and its limitations.