Details of Grant 

EPSRC Reference:	GR/J05873/01
Title:	SOLVING CRYSTAL STRUCTURES FROM POWDER DIFFRACTION DATA
Principal Investigator:	Gilmore, Professor C
Other Investigators:	Bruce, Professor P
Researcher Co-Investigators:
Project Partners:
Department:	School of Chemistry
Organisation:	University of Glasgow
Scheme:	Standard Research (Pre-FEC)
Starts:	01 November 1993	Ends:	31 March 1997	Value (£):	117,512
EPSRC Research Topic Classifications:	Materials Characterisation
EPSRC Industrial Sector Classifications:	Construction
Related Grants:
Panel History:
Summary on Grant Application Form
Many crystalline materials (ceramics, inorganic solids and polymers) cannot be obtained as single crystals. It is important to develop the means of determining their crystal structures from powder diffraction data. We and others have demonstrated the ab initio structure determination of crystal structures for both inorganic and organic materials using methods based on maximum entropy (ME). The purpose of this proposal is to develop software tools capable of solving a wide range of crystal structures of relatively complex materials and to test the software and the limits of the ME method on materials, the powder patterns of which exhibit significant overlap due to low symmetry and large unit cells (typical of molecular crystals) and high symmetry inequivalent overlap (typical of zeolites).
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Organisation Website:	http://www.gla.ac.uk