An analysis of the thermal motion in the negative thermal expansion material Sc-2(WO4)(3) using isotopes in neutron diffraction
An analysis of the thermal motion in the negative thermal expansion material Sc-2(WO4)(3) using isotopes in neutron diffraction
A full analysis of thermal motion has been carried out for the negative thermal expansion material Sc-2(WO4)(3) over the temperature range 50-823 K. By obtaining neutron diffraction data from isotopically pure samples of the compositions Sc-2((WO4)-W-184)(3), Sc-2((WO4)-W-186)(3) and natural Sc-2(WO4)(3), coupled With multidata set refinement methods, it is possible to extract anisotropic thermal parameters for individual atoms throughout the temperature range. Results indicate that the thermal motion of two Sc-O-W bridging oxygen atoms with the largest Sc-O-W angles is better represented by thermal toroids consistent with strong local motion of these units. The thermal behavior of the other oxygen atoms in the structures as a function of temperature is normal. Sc-O and W-O bond lengths corrected for the effect of correlated thermal motion show the expected increase with temperature.
zrw2o8
12224-12229
Weller, M. T.
186aa097-9fd5-4c08-88a1-5359c3318c85
Henry, P. F.
329d2dd7-c37b-44d9-9fc1-6583b36deed2
Wilson, C. C.
3543b108-deed-4c43-9294-cdda77760ec6
28 December 2000
Weller, M. T.
186aa097-9fd5-4c08-88a1-5359c3318c85
Henry, P. F.
329d2dd7-c37b-44d9-9fc1-6583b36deed2
Wilson, C. C.
3543b108-deed-4c43-9294-cdda77760ec6
Weller, M. T., Henry, P. F. and Wilson, C. C.
(2000)
An analysis of the thermal motion in the negative thermal expansion material Sc-2(WO4)(3) using isotopes in neutron diffraction.
The Journal of Physical Chemistry B, 104 (51), .
(doi:10.1021/jp0030037).
Abstract
A full analysis of thermal motion has been carried out for the negative thermal expansion material Sc-2(WO4)(3) over the temperature range 50-823 K. By obtaining neutron diffraction data from isotopically pure samples of the compositions Sc-2((WO4)-W-184)(3), Sc-2((WO4)-W-186)(3) and natural Sc-2(WO4)(3), coupled With multidata set refinement methods, it is possible to extract anisotropic thermal parameters for individual atoms throughout the temperature range. Results indicate that the thermal motion of two Sc-O-W bridging oxygen atoms with the largest Sc-O-W angles is better represented by thermal toroids consistent with strong local motion of these units. The thermal behavior of the other oxygen atoms in the structures as a function of temperature is normal. Sc-O and W-O bond lengths corrected for the effect of correlated thermal motion show the expected increase with temperature.
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Published date: 28 December 2000
Keywords:
zrw2o8
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Local EPrints ID: 19074
URI: http://eprints.soton.ac.uk/id/eprint/19074
ISSN: 1520-5207
PURE UUID: 61e7c831-4b9a-41f2-9607-e400c91c5d63
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Date deposited: 05 Jan 2006
Last modified: 15 Mar 2024 06:10
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Author:
M. T. Weller
Author:
P. F. Henry
Author:
C. C. Wilson
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