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, <le-bail.ar...@orange.fr> 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 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 decreases > > the Boron thermal parameter to ~2 A**2". > > Anyway, why solving now that structure at >74 ? > > A big commercial company awakened me 3 months ago for trying > > to solve a crystal structure from powder data. Success is there, a paper > > is ready to be submitted, but no permission to publish is delivered yet... > > Commercial companies are strange. > > Once awakened it is hard to stop, so now this new (BF4) based compound > > of which the powder diffraction pattern was sleeping in my drawers > > since 1990, indexed in 2005, solved in 2025. > > Armel > > > > > *envoyé :* 26 mars 2025 à 11:35 > *de :* François GOUTENOIRE <francois.gouteno...@univ-lemans.fr> > *à :* rietveld_l@ill.fr > *objet :* Re: B3+ > > 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> > <norberto.mascioc...@uninsubria.it> > *à :* Le Bail Armel <le-bail.ar...@orange.fr> <le-bail.ar...@orange.fr>, > Matthew Rowles <rowle...@gmail.com> <rowle...@gmail.com> > *cc :* "Rietveld List (rietveld_l@ill.fr)" <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> > <rietveld_l-requ...@ill.fr> on behalf of Le Bail Armel > <le-bail.ar...@orange.fr> <le-bail.ar...@orange.fr> > *Sent:* Saturday, March 22, 2025 7:57:27 PM > *To:* Matthew Rowles <rowle...@gmail.com> <rowle...@gmail.com> > *Cc:* Rietveld List (rietveld_l@ill.fr) <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> <rowle...@gmail.com> > *à :* Luca Lutterotti <luca.luttero...@unitn.it> > <luca.luttero...@unitn.it> > *cc :* Le Bail Armel <le-bail.ar...@orange.fr> <le-bail.ar...@orange.fr>, > "Rietveld List (rietveld_l@ill.fr)" <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 > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > Please do NOT attach files to the whole list > <alan.he...@neutronoptics.com> <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> > <alan.he...@neutronoptics.com> > Send commands to <lists...@ill.fr> <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/ > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > > > -- > > Francois Goutenoire Chef du Département Chimie IUT Le Mans > Avenue Olivier Messiaen, 72085 - LE MANS Cedex 09 iut.univ-lemans.fr > <https://www.facebook.com/LeMansUniversite> > <https://twitter.com/LeMansUniv> > <https://www.instagram.com/lemansuniversite/?hl=fr> > <https://www.youtube.com/channel/UCGcQ5RW44I0xEIg4pNS69pg> > <https://www.linkedin.com/school/universit%C3%A9-du-maine-le-mans-laval/> > > > > Membre de l'alliance d'universités européennes COLOURS > > > > ********************************************************************************************* > 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 > > > > > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > 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/ > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > >
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 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/ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
