Barney, E. R., Hannon, A. C. and Holland, D.. (2012) Short-range order and dynamics in crystalline α-TeO2. Journal of Physical Chemistry C, Vol.116 (No.5). pp. 3707-3718. ISSN 1932-7447

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Abstract

The short-range order and dynamics in crystalline α-TeO2 have been investigated by neutron and X-ray total scattering and by Rietveld refinement of neutron diffraction data. The true lengths of the two bonds in a Te–O–Te bridge are 1.882(1) and 2.117(1) Å, and the high valence, 1.293, of the strong, short bond is balanced by the low valence, 0.686, of the weak, long bond. The root-mean-square (rms) thermal variation, 0.083(1) Å, in the long bond length is nearly twice the rms thermal variation, 0.048(1) Å, in the short bond length because the largest motion of both Te and O atoms is perpendicular to the short bonds. A bond-valence model for the thermal variation in bond lengths, in which both the average and the instantaneous positions of the atoms conform to bond-valence requirements, accounts closely for the observed distribution of Te–O distances in α-TeO2. This has important implications for the interpretation of diffraction experiments on tellurite glasses.

Item Type:	Journal Article
Subjects:	Q Science > QD Chemistry
Divisions:	Faculty of Science > Physics
Journal or Publication Title:	Journal of Physical Chemistry C
Publisher:	American Chemical Society
ISSN:	1932-7447
Date:	9 February 2012
Volume:	Vol.116
Number:	No.5
Page Range:	pp. 3707-3718
Identification Number:	10.1021/jp207858x
Status:	Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Restricted or Subscription Access
URI:	http://wrap.warwick.ac.uk/id/eprint/42492

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