Re: B3+

[Le Bail Armel]

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 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 via Sommarive, 9 - 38123 Trento (Italy) tel. +39 0461 2824-14 (Office), -34 (X-Ray lab) Maud: http://maud.radiographema.com 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 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please do NOT attach files to the whole list <alan.he...@neutronoptics.com> Send commands to <lists...@ill.fr> eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Please do NOT attach files to the whole list <alan.he...@neutronoptics.com>
Send commands to <lists...@ill.fr> eg: HELP as the subject with no body text
The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++