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Re: [sdpd] structure and structureless lattice determination
vanessa peterson wrote:
> Hi all
>
> I'm interested in cell lattice determination using both Le Bail and Rietveld analysis with structure refinement, using the same data. Specifically, where the cell dimensions obtained are not the same.
>
> Has any work been done comparing the lattice dynamics during a structural transition for a sample (such as in situ heating) obtained using a structureless and structure refinement? Such as cell volume during a transition obtained with and without structu
re
> refinement.
>
I had noticed something similar when refining a K2NIF4 structure
(tetragonal - I4/mmm) from CW neutron data. The deviation was small,
but significantly larger than the esds. (LeBail and Rietveld
refinements were done in GSAS.)
(I don't know if it is relevant to the discussion, but, the material had
short-range positional disorder. i.e., the I4/mmm symmetry was broken
locally.)
>
> Any references?
>
>
> Vanessa K Peterson,
>
> University of Technology, Sydney
>
> Residing at: The Bragg Institute, Building 58
>
> Australian Nuclear Science and Technology Organisation
>
>
>
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