Glad to see that the Rietveld mailing list is still useful for finding solutions to obscure problems such as crazy x-ray powder ADPs in BF4 compounds :-) As an experimentalist myself, may I suggest that if you want to separate ADPs from x-ray form factors, you might include neutron data, which these days is possible even for boron compounds.
Kind regards, Alan. On Wed, 26 Mar 2025 at 11:59, Francois Goutenoire < francois.gouteno...@univ-lemans.fr> wrote: > 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> >> <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> >> >> <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 >> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ >> 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> <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/ > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > > -- *_______________________________* Dr Alan Hewat, NeutronOptics Grenoble, FRANCE (from computer) alan.he...@neutronoptics.com +33.476984168 VAT:FR79499450856 http://NeutronOptics.com/hewat <http://neutronoptics.com/hewat> _______________________________
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 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/ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
