[Ifeffit] How to distinguish whether the coordination element is heavy or light

[Bruce Ravel]

On 07/04/2014 09:27 AM, Scott Calvin wrote:
> But some people (Joe Woicik comes to mind) have pointed out that
> sometimes you do know what bond length would correspond to which Z.
> As an example, you might be trying to determine which of two possible
> known structures is found in a nanoparticulate sample. Each candidate
> structure might have bond lengths that are well known. In that case,
> bond length would not be a free parameter, but would be fixed to the
> appropriate value for each fit. In a case like that, a change in Z of
> 1 is often distinguishable; i.e., there is no ± 5 rule.

Bond valence sums can be useful also.

B


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