Hannon, Alex C., Barney, Emma R., Holland, D. and Knight, Kevin S.. (2008) Local structure and disorder in crystalline Pb9Al8O21. Journal of Solid State Chemistry, Vol.181 (No.5). pp. 1087-1102. ISSN 0022-4596

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Abstract

Crystalline Pb9Al8O21 is a model compound for the structure of non-linear optical glasses containing lone-pair ions, and its structure has been investigated by neutron powder diffraction and total scattering, and Al-27 magic angle spinning NNIR. Rietveld analysis (space group Pa (3) over bar (No. 205), a = 13.25221(4) angstrom) shows that some of the Pb and O sites have partial occupancies, due to lead volatilisation during sample preparation, and the non-stoichiometric sample composition is Pb9-delta Al8O21-delta with delta = 0.54. The NMR measurements show evidence for a correlation between the chemical shift and the variance of the bond angles at the aluminium sites. The neutron total correlation function shows that the true average Al-O bond length is 0.8% longer than the apparent bond length determined by Rietveld refinement. The thermal variation in bond length is much smaller than the thermal variation in longer interatomic distances determined by Rietveld refinement. The total correlation function is consistent with an interpretation in which AlO3 groups With an Al-O bond length of 1.651 angstrom occur as a result of the oxygen vacancies in the structure. The width of the tetrahedral Al-O peak in the correlation function for the crystal is very similar to that for lead aluminate glass, indicating that the extent of static disorder is very similar in the two phases. (C) 2008 Elsevier Inc. All rights reserved.

Item Type:	Journal Article
Subjects:	Q Science > QC Physics Q Science > QD Chemistry
Divisions:	Faculty of Science > Physics
Library of Congress Subject Headings (LCSH):	Neutrons -- Diffraction, Lead compounds, Quantum optics, Nuclear magnetic resonance, Crystals -- Structure
Journal or Publication Title:	Journal of Solid State Chemistry
Publisher:	Academic Press
ISSN:	0022-4596
Date:	May 2008
Volume:	Vol.181
Number:	No.5
Number of Pages:	16
Page Range:	pp. 1087-1102
Identification Number:	10.1016/j.jssc.2008.02.008
Status:	Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Restricted or Subscription Access
Funder:	Engineering and Physical Sciences Research Council (EPSRC), Council for the Central Laboratory of the Research Councils (Great Britain) (CLRC), Centre for Material Physics and Chemistry (CMPC)
Grant number:	CMPC04108 (CMPC)
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URI:	http://wrap.warwick.ac.uk/id/eprint/29983

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