> since 1990, indexed in 2005, solved in 2025. Sounds like Lachlan Cranswick's (and Rod Hill's) last paper.
R. J. Hill and L. M. D. Cranswick Crystallography of the litharge to massicot phase transformation from neutron powder diffraction data Acta Cryst. (2025). B81, 146-160 https://doi.org/10.1107/S205252062401254X On Wed, 26 Mar 2025 at 20:05, 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/ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
