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>
*à :* Le Bail Armel <le-bail.ar...@orange.fr>, Matthew Rowles
<rowle...@gmail.com>
*cc :* "Rietveld List (rietveld_l@ill.fr)" <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> on
behalf of Le Bail Armel <le-bail.ar...@orange.fr>
*Sent:* Saturday, March 22, 2025 7:57:27 PM
*To:* Matthew Rowles <rowle...@gmail.com>
*Cc:* Rietveld List (rietveld_l@ill.fr) <Rietveld_L@ill.fr>
*Subject:* Re: B3+
Thanks a lot !
Armel
*envoyé :* 22 mars 2025 à 17:26
*de :* Matthew Rowles <rowle...@gmail.com>
*à :* Luca Lutterotti <luca.luttero...@unitn.it>
*cc :* Le Bail Armel <le-bail.ar...@orange.fr>, "Rietveld List
(rietveld_l@ill.fr)" <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>
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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