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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>
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
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