You can provide your own parameterisations to topas to gain more
atoms/ions, if you wish.
On Wed, 26 Mar 2025, 18:36 François GOUTENOIRE, <
francois.gouteno...@univ-lemans.fr> wrote:
> Hi every one,
>
> A very interesting discussion, thank Armel, I am working with many
> Rietveld programs :
>
Then I have a "stupid question", can we replace B3+ with He with the
same number of electrons ?
Not at all! He has a much lower nuclear charge than B, so the electron
cloud of B will be much more dense at low(er) distances from the
nucleus. The corresponding atomic form factors will then dec
Thanks for your answer,
A mistake, in Jana2006 the form factor of cations could be found and changed
ex: for La but there is also La+3
###
# Here you can supply and edit form factors for atom type: La #
###
Hi every one,
A very interesting discussion, thank Armel, I am working with many
Rietveld programs :
Jana2006, up to my knowledge there are only diffusion factor for neutral
atom
HighScorePlus, it should be the same
Topas, many diffusion factors could be found (ex: Al or Al3+) but B3+ is
Glad to see that the Rietveld mailing list is still useful for finding
solutions to obscure problems such as crazy x-ray powder ADPs in BF4
compounds :-)
As an experimentalist myself, may I suggest that if you want to separate
ADPs from x-ray form factors, you might include neutron data, which the
Is there a way to compute those parameters or to find them in papers with
computational approaches?
On Wed, 26 Mar 2025, 13:05 Le Bail Armel, wrote:
> I may say that I tried Be2+ giving similar result as B3+ for the final
>
> decrease of the thermal parameter. I tried also He obtaining a negativ
I may say that I tried Be2+ giving similar result as B3+ for the finaldecrease of the thermal parameter. I tried also He obtaining a negative B < -2 A**2.I prepared myself to answer to the reviewer expected comment by "no B3+scattering factor available. But using the Be2+ scattering factor decrea
