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 #
###############################################################
# Form factors are to be typed as
# coefficients for analytical approximation according to IT vol.C 6.1.1.4
begin ffbasic
20.248899 2.920700 19.376301 0.250698 11.632300 17.821100
0.336048
54.945301 2.408600
end ffbasic
begin f'f"
-0.0345 1.1513 ! the wave length 0.16530
end f'f"
Francois
Le 26/03/2025 à 11:53, Matthew Rowles a écrit :
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 :
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 no present
Fullprof, You can add your own diffusion factors with f' and f''
for different wavelengh (ex Cobalt radiation)
Then I have a "stupid question", can we replace B3+ with He with
the same number of electrons ?
Francois
Le 22/03/2025 à 20:24, Le Bail Armel a écrit :
At least I will escape to reviewers comments because of a
Checkcif alert C :
*PLAT241* Type_2 Test for unusually high U(eq) as compared with
bonded neighbours
Using the B3+ scattering factors instead of neutral B ones, the
Boron thermal parameter
decreased from 6.5 to 2.2 A**2.
Armel
*envoyé :* 22 mars 2025 à 20:03
*de :* Masciocchi Norberto <norberto.mascioc...@uninsubria.it>
<mailto:norberto.mascioc...@uninsubria.it>
*à :* Le Bail Armel <le-bail.ar...@orange.fr>
<mailto:le-bail.ar...@orange.fr>, Matthew Rowles
<rowle...@gmail.com> <mailto:rowle...@gmail.com>
*cc :* "Rietveld List (rietveld_l@ill.fr)" <Rietveld_L@ill.fr>
<mailto:Rietveld_L@ill.fr>
*objet :* Re: B3+
While the availability of the scattering factor for B3+ is
certainly a novelty (at least for me), one should be aware that,
even in BF4 (where highly electronegative F atoms are bound to
Boron), the bonding is mostrly covalent, and may contain a
non-negligible contribution of pi-pi backdonation.
This said, modeling BF4 from scattering data is a difficult
task, as non harmonic adps and disorder often dominate.
Norberto
Inviato da Outlook per Android <https://aka.ms/AAb9ysg>
------------------------------------------------------------------------
*From:* rietveld_l-requ...@ill.fr <rietveld_l-requ...@ill.fr>
<mailto:rietveld_l-requ...@ill.fr> on behalf of Le Bail Armel
<le-bail.ar...@orange.fr> <mailto:le-bail.ar...@orange.fr>
*Sent:* Saturday, March 22, 2025 7:57:27 PM
*To:* Matthew Rowles <rowle...@gmail.com>
<mailto:rowle...@gmail.com>
*Cc:* Rietveld List (rietveld_l@ill.fr) <Rietveld_L@ill.fr>
<mailto:Rietveld_L@ill.fr>
*Subject:* Re: B3+
Thanks a lot !
Armel
*envoyé :* 22 mars 2025 à 17:26
*de :* Matthew Rowles <rowle...@gmail.com>
<mailto:rowle...@gmail.com>
*à :* Luca Lutterotti <luca.luttero...@unitn.it>
<mailto:luca.luttero...@unitn.it>
*cc :* Le Bail Armel <le-bail.ar...@orange.fr>
<mailto:le-bail.ar...@orange.fr>, "Rietveld List
(rietveld_l@ill.fr)" <Rietveld_L@ill.fr> <mailto:Rietveld_L@ill.fr>
*objet :* Re: B3+
Try
https://onlinelibrary.wiley.com/iucr/doi/10.1107/S2053273323010550
And
https://journals.iucr.org/paper?ae5125
Matthew
On Thu, 20 Mar 2025, 15:47 Luca Lutterotti,
<luca.luttero...@unitn.it> wrote:
Nope, I checked what I have and I use Xraylib now in Maud
but also there is only B neutral. Maybe someone can
calculate them?
Ciao Luca
*
Luca Lutterotti*
Dipartimento di Ingegneria Industriale
Università di Trento
<https://www.google.com/maps/search/Trento+via+Sommarive,+9+-+38123+Trento+(Italy?entry=gmail&source=g>
<https://www.google.com/maps/search/Trento+%0D%0A+++++++++++++++++++++++++++via+Sommarive,+9+-%0D%0A++++++++++++++++++++++++++++38123+Trento+(Italy?entry=gmail&source=g>via
Sommarive, 9 - 38123 Trento (Italy
<https://www.google.com/maps/search/Trento+via+Sommarive,+9+-+38123+Trento+(Italy?entry=gmail&source=g>)
tel. +39 0461 2824-14 (Office), -34 (X-Ray lab)
Maud: http://maud.radiographema.com <http://maud.radiographema>
On 19 Mar 2025, at 20:58, Le Bail Armel
<le-bail.ar...@orange.fr> wrote:
Hello,
Any parametrized X-ray scattering factor for B3+ somewhere ?
A case with [BF4] tetrahedra.
Thanks !
Armel
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*********************************************************************************************
Pr. Francois GOUTENOIRE
e-mail: francois.gouteno...@univ-lemans.fr
Chef du Département Chimie de l'IUT du Mans
Tel(IUT): 02.43.83.34.26
Tel (IMMM): 02.43.83.33.54
FAX: 02.43.83.35.06
Institut des Molécules et des Matériaux du Mans
IMMM - UMR CNRS 6283
Elaboration et Caractérisation des Composés Cristallisés (E3C)
Université du Maine - Avenue Olivier Messiaen
F-72085 Le Mans Cedex 9
FRANCE
*********************************************************************************************
Formation Rietveld CNRS
https://cnrsformation.cnrs.fr/diffraction-des-rayons-x-sur-materiaux-polycristallins?axe=135
Formation EDX CNRS
https://cnrsformation.cnrs.fr/fluorescence-x-edx?axe=135
Bibliographie
https://scholar.google.fr/citations?hl=fr&user=qC-lmN4AAAAJ&view_op=list_works&authuser=1&sortby=title
https://orcid.org/0000-0001-5339-3002
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