Re: introduction + question

Lachlan, You refer to hard cover edition of the book (ISBN: 1-4020-7365-8) but soft cover (ISBN: 0-387-24147-7) is priced at much lower price and is available at www.springeronline.com and amazon.com. Regards, Peter Peter Y. Zavalij Director, X-ray Crystallographic Laboratory Department of Chem

Re: introduction + question

> I am a fresh Ph.D student and I wish to learn about XRD analysis and > rietveld analysis. Can anyone help me in this regard. Please suggest > me the books I have to follow for rietveld analysis. The following book is a good start - and includes example data on a CD-ROM: Fundamentals of Powder

Re: introduction + question

Dear all, I am a fresh Ph.D student and I wish to learn about XRD analysis and rietveld analysis. Can anyone help me in this regard. Please suggest me the books I have to follow for rietveld analysis. smith

Re: introduction + question

I perfectly agree that many times lattice parameters and bond lengths are to be given more confidence than occupation factors. It's the canonical way to distinguish Al and Si in aluminosilicates (e.g. micas) and we applied it successfully also to determine Li-Co exchange in LixCoO2 battery mate

introduction + question

That's right, doing series of samples brings great confidence that everything was done right (of course if there is agreement the series), especially when you are approaching border line of the possible, which may be the case here since 4-5% of transition metal is only 1 electron. Peter Y. Zavalij

introduction + question

Peter It sounds like you were able to refine on the occupancies without physically unreasonable site occupancies. I am also sure that you have simplified the discussion for clarity. This is fine but I would add as a hint to Alexander that making a number of series of samples can assist greatly in

introduction + question

That's right. The assumption was made just to simplify discussion; in reality of course there were no assumptions. By the way in that particular case it is possible to refine more that 1 occupancy (Ni/Li), e.g. total metal content. Peter Peter Y. Zavalij Director, X-ray Crystallographic Laborato

introduction + question

Peter I dont know your chemical system but my first thought is that assuming full occupancy may be too much of an sssumption. In the system I looked at vacancies of up to 7% were observed. In fact the vacancy limit probably determines the stability of a phase and when the limit is reached there's

introduction + question

We didn't assume that Ni goes to the Li sites it was the only choice confirmed by others, and it is not so simple as the full occupancy and stoichiometry should be measured accurately. BTW sample composition as well as sample preparation is a very crucial factor where and what goes. I believe that

introduction + question

Since we're on the subject of battery materials, we published some work recently where we didn't assume that it was the Ni that went to the Li site in LiMn1/3Ni1/3Co1/3O2. It's logical if it's Ni2+ but we had the data to test it in the form of resonant scattering data to add some more informat

introduction + question

Alexander: I just finished combined X+N refinement of similar battery materials but w/o V with Li in 2a site and Mn, Co and Ni in 2b (or vise versa). Chemical composition was well known; The problem we were looking for was migration/exchange of transition metal from 2b to 2a. That's not so simple p

introduction + question

Alexander: Your problem is quite similar to one I had to solve in my thesis where I had a number of mixed valence sites. I also had at my disposal X-ray and neutron data. The method that I will now mention may be manipulated to help. I found the need to match expected stoichiometric results (know

Re: introduction + question

At 10:38 AM 5/4/2005, Alexander J.M. Schmets wrote: Consider I know (from other experiments) that V5+ (partly) occupies a 16d site ...should I attribute instead of V the element that is five places backwards (Argon) to that site, in order to have the correct scattered intensity? And then ... the bo

introduction + question

Dear users of the Rietveld mailing list, My name is Alexander Schmets and currently I work as a PhD student in the Neutron scattering department at the Delft University of Technology, The Netherlands. I read this Rietveld already quite some time, but this is my first question. 1) I have a range o

introduction + question

Dear users of the Rietveld mailing list, My name is Alexander Schmets and currently I work as a PhD student in the Neutron scattering department at the Delft University of Technology, The Netherlands. I read this Rietveld already quite some time, but this is my first question. 1) I have a range o