Lattice parameter measurement using Le Bail versus structural (Rietveld) refinement: A caution for complex, low symmetry systems

Peterson, VK

Lattice parameter measurement using Le Bail versus structural (Rietveld) refinement: A caution for complex, low symmetry systems

Peterson, VK

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Publisher:: International Centre for Diffraction Data
Publication Type:: Journal Article
Citation:: Peterson, V. 2005 'Lattice parameter measurement using Le Bail versus structural (Rietveld) refinement: A caution for complex, low symmetry systems', Powder Diffraction, vol. 20, no. 1, pp. 14-17.
Issue Date:: 2005

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Field	Value	Language
dc.contributor.author	Peterson, VK	en_US
dc.date.accessioned	2009-12-21T03:53:07Z
dc.date.available	2009-12-21T03:53:07Z
dc.date.issued	2005	en_US
dc.identifier	2005000873	en_US
dc.identifier.citation	Peterson, V. 2005 'Lattice parameter measurement using Le Bail versus structural (Rietveld) refinement: A caution for complex, low symmetry systems', Powder Diffraction, vol. 20, no. 1, pp. 14-17.	en_US
dc.identifier.issn	0885-7156	en_US
dc.identifier.other	C1	en_US
dc.identifier.uri	http://hdl.handle.net/10453/5858
dc.description.abstract	The measurement of lattice parameters using the Le Bail method was shown to be inappropriate for a complex, low symmetry, structure, even with high resolution synchrotron diffraction data. The method failed as a result of ambiguous indexing in the absence of constraints on diffraction intensities, that arise when a structural model is used, combined with the large number of reflections. A caution for the use of the Le Bail and other whole-powder pattern decomposition methods is presented, particularly for high reflection density data.	en_US
dc.publisher	International Centre for Diffraction Data	en_US
dc.relation.ispartof	Powder Diffraction	en_US
dc.relation.isbasedon	http://dx.doi.org/10.1154/1.1810156	en_US
dc.subject	Rietveld method.	en
dc.subject	X-ray powder diffraction.	en
dc.title	Lattice parameter measurement using Le Bail versus structural (Rietveld) refinement: A caution for complex, low symmetry systems	en_US
dc.type	Journal article
utslib.citation.volume	20	en_US
utslib.citation.number	1	en_US
utslib.location	Newtown Sq, USA	en_US
utslib.citation.startpage	14	en_US
utslib.citation.endpage	17	en_US
utslib.identifier.org	Science	en_US
utslib.copyright.status	closed_access
pubs.declined	1970-01-01T00:00:00.0+1000

Abstract:

The measurement of lattice parameters using the Le Bail method was shown to be inappropriate for a complex, low symmetry, structure, even with high resolution synchrotron diffraction data. The method failed as a result of ambiguous indexing in the absence of constraints on diffraction intensities, that arise when a structural model is used, combined with the large number of reflections. A caution for the use of the Le Bail and other whole-powder pattern decomposition methods is presented, particularly for high reflection density data.

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http://hdl.handle.net/10453/5858