Re: scattering factor for O2- ?

Peter Y. Zavalij, PHD Director - X-ray Crystallographic Center University of Maryland, College Park, MD 20742 On Tue, Feb 21, 2023 at 1:11 PM Toby, Brian H. wrote: > I am going to make the comment that (A) neutral atom form fact

Re: understanding peak width broadening during LiOH growth

Now Topas has anisotropy built in the GUI version too. No script is needed. Peter Peter Y. Zavalij, PHD Director - X-ray Crystallographic Center University of Maryland, College Park, MD 20742 On Tue, Aug 2, 2022 at 9:16 AM

Re: Rietveld website cancelled ?

solution). Peter Peter Y. Zavalij Director - X-ray Crystallographic Center University of Maryland, College Park, MD 20742 On Wed, Aug 29, 2018 at 12:38 PM David Elbert wrote: > Absolutely important that people underst

Re: Sample damaging during XRD

>From my experience some transition metal oxides, like MoO3, WO3 etc, turns slowly blue under X-tay, assumedly due to metal reduction. Peter Zavalij On May 22, 2017 10:00 AM, "Payzant, E. Andrew" <payza...@ornl.gov> wrote: > You can run into “interesting” behavior with met

Re: How much COD and PDF database gives the complete known structures?

published data not included in any database. Peter Y. Zavalij Director - X-ray Crystallographic Center University of Maryland, College Park, M ​aryland On Tue, Jan 10, 2017 at 10:12 AM, Shay Tirosh <stiro...@gmail.com>

Re: CrySize error in TOPAS

as it is basically beyond the limt of the methods. Peter Dr. Peter Y. Zavalij Director - X-ray Crystallographic Center University of Maryland, College Park, MD 20832 On Wed, Jul 27, 2016 at 1:07 PM, "Łukasz Kruszewski"

RE: a request to Russia

FYI: Kristallografiya was translated into English as Soviet Physics Crystallography and can be found in many western libraries. Although I am not sure what year they started translation. Could be after 1966. Peter Z. __ Peter Zavalij Director, X-ray

RE: structure solution terminology

How about "reciprocal methods" as opposite to "direct methods" which work in reciprocal space? Peter ______ Peter Zavalij Director, X-ray Crystallographic Center University of Maryland, College Park, MD 20742 http:/www.chem.umd

RE: Instrumental resolution function

I do exactly the same - fit tube tails using LaB6 standard and use the parameters (usually w/o fitting) in all other refinements. Although tube tails fitting helps a lot it's not perfect. Peter Zavalij -Original Message- From: Alan Coelho [mailto:alancoe...@bigpond.com] Sent: Sunday

RE: Instrumental resolution function

Matt, I forgot to mention that it was done using fundamental parameters in TOPAS which has built-in tube tails function. I don't think GSAS has it. Alan probably can tell you more how it is realized in TOPSAS. Peter Zavalij -Original Message- From: Matt Beekman [mailto:matt.beek

RE: Instrumental resolution function

Hi Mario, The shoulder you observe is what's left from white after it is cut off by beta-filer. You could check the absorption edge of Ni and it is right at the shoulder you observe. Peter __ Peter Zavalij X-ray Crystallographic Center University of Maryland

RE: BVS at non-ambient conditions?

Maxim, Generally bond length are not temperature depended (correct me if I am wrong). So you don't have to do anything if non-ambient means different temperature but I am not sure about pressure etc. Peter __ Peter Zavalij X-ray Crystallographic Center University

RE: [sdpd] Re: Are restraints as good as observations ?

At the end it is all wrong as we don’t refine individual electrons but restrained groups that are called “atoms” which are extrapolated with some average function calculated for free, unbounded atom. Peter Zavalij From: rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] On Behalf

RE: Intrumental broadening of 2D detector

Hi Wing, I purchased LaB6 from http://www.thegemdugout.com/ for a fraction of price NIST charges and the same quality. Peter Zavalij X-ray Crystallographic Center University of Maryland College Park, MD 20742 Phone: 301-405-1861 From: Julian Tolchard [mailto:tolch

RE: the error bars of lattice parameters using GSAS

Jin, Make sure you refine a,b,c in the last refinement cycle. If you fix the at some points the error bars are gone. Peter Zavalij X-ray Crystallographic Center University of Maryland College Park, MD 20742 Phone: 301-405-1861 From: Peng, Jin [mailto:jpe...@tulane.edu] Sent

conversion

What software is used to convert neutron data in *.bt1 format to any commonly used format, e.g. GSAS? Thanks Peter Zavalij  X-ray Crystallographic Center University of Maryland College Park, MD Office: (301)405-1861 Lab: (301)405-3230 Fax: (301)314-9121

RE: References on quantitative phase analysis using GSAS

Another book on powder diffraction and rietveld refinement partially based on GSAS with real examples to follow up the text also describes variety of quantitative analyses: http://www2.chem.umd.edu/facility/xray/FPDSCM2.htm Dr. Peter Y. Zavalij  Director,  X-ray Crystallographic Center Department

RE: Negative Equivalent Isotrpic Calculated Values Problem..

One of the reasons could be preferred orientation. If this is the case, one could derive orientation axis from the ellipsoids. Peter Zavalij  X-ray Crystallographic Center University of Maryland College Park, MD Office: (301)405-1861 Lab: (301)405-3230 Fax: (301)314-9121 -Original Message

RE: cRs

Matt, You are correct and In GSAS 'Fitted is smaller than - Bknd as it should be. If it is not, something is wrong. Peter Zavalij X-ray Crystallographic Center University of Maryland College Park, MD Office: (301)405-1861 Lab: (301)405-3230 Fax: (301)314-9121 From

RE: background subtraction R values

Are these flavored comments appropriate for scientific discussion? Peter Zavalij  -Original Message- From: Smirnova Olga [mailto:olga.smirn...@hw7.ecs.kyoto-u.ac.jp] Sent: Sunday, March 08, 2009 5:58 AM To: Brian H. Toby; rietveld_l@ill.fr Subject: Re: background subtraction R values

RE: cRs

were so good. Peter Zavalij X-ray Crystallographic Center University of Maryland College Park, MD Office: (301)405-1861 Lab: (301)405-3230 Fax: (301)314-9121 From: Whitfield, Pamela [mailto:pamela.whitfi...@nrc-cnrc.gc.ca] Sent: Wednesday, March 04, 2009 8:17 AM To: Jon Wright

RE: error in peak positions that is linear in theta

Zavalij X-ray Crystallographic Center University of Maryland College Park, MD Office: (301)405-1861 Lab: (301)405-3230 Fax: (301)314-9121 From: Kurt Leinenweber [mailto:ku...@asu.edu] Sent: Thursday, January 08, 2009 6:09 PM To: Rietveld_l@ill.fr Subject: error in peak positions

text/reference book Fundamentals of Powder Diffraction and Structural Characterization of Materials. 2nd Edition

FYI: 2nd edition our powder diffraction book has been just released (paperback): Fundamentals of Powder Diffraction and Structural Characterization of Materials. 2nd Edition Vitalij K. Pecharsky Peter Y. Zavalij, Springer 2009. See Springer webpage www.springer.com/978-0-387-09578-3 for the book

RE: Preferred orientation?

Kurt, An old way used for alloys is: grease the surface of the sample holder (preferably backgroundless) with some sticky stuff and sieve the powder onto it. The particles will fall down and stuck at random orientations, unless they are large plates or needles. Peter Zavalij Director, X-ray

Home page location

What is current home page of the Rietveld users' mailing list? Links that I have are either not valid or mirrors. Many thanks, Peter Zavalij Director, X-ray Crystallographic Center Department of Chemistry and Biochemistry 091 Chemistry Building University of Maryland College Park, MD 20742-4454

RIETICA question

Does anyone know how to tell Rietica to account for background (from sample holder, film, etc.) stored in separate file? Rietica can do it but there is no much about how to set it up in the manual. Thanks, Peter Zavalij

RE: Neutron or X-ray?

scattering is highest for Fe, lowest for Al and about the same for others, while x-ray scattering is again highest for FE but lowest for O and about the same for Mg, Al P. Note there is significant fluorescent scattering for Fe when Cu-radiation is used. Best regards, Peter Zavalij Director, X-ray

RE: GSAS total beginner questions

Try out Pow_DLL: http://users.uoi.gr/nkourkou/powdll.htm It converts practically anything into anything. Dr. Peter Y. Zavalij Director, X-ray Crystallographic Center Department of Chemistry and Biochemistry 091 Chemistry Building University of Maryland College Park, MD 20742-4454 Phone: (301

RE: Crystallography/MS Word Question: 3 bar

choose Insert symbol. You could create shortcut to this bar and insert it before 1 P¯1but also you need to select this bar and make font condensed by about 6 pt. The crystallographic 1bar looks like this: 1 . Peter Dr. Peter Y. Zavalij Director, X-ray Crystallographic Center Department

RE: Amorphous content

right reference material. Best regards, Peter Zavalij BTW does anyone has electronic copy of Brindley paper? X-ray Crystallographic Center Department of Chemistry Biochemistry 091 Chemistry Building University of Maryland College Park, MD 20742-4454 Phone: (301)405-1861 Fax: (301)314-9121 E-mail

RE: Sources of standard reference materials

Ross, The link to The Gem Dugout X-ray Diffraction Products is http://www.thegemdugout.com/products.html. The provide several reference specimens for affordable price, e.g. LaB6 - $10/g. And other diffraction products. Peter Dr. Peter Y. Zavalij Director, X-ray Crystallographic Laboratory

Amorphous content

and software without much luck... Seems like something simple is missing... Any clues? Many thanks, Peter Zavalij X-ray Crystallographic Laboratory Department of Chemistry Biochemistry 091 Chemistry Building University of Maryland College Park, MD 20742-4454 Phone: (301)405-1861 Fax: (301)314

RE: Hello

Tom, We just replaced Gobel mirror that had the same problem/symptoms. Now we are back to normal intensity. Dr. Peter Y. Zavalij Director, X-ray Crystallographic Laboratory Department of Chemistry Biochemistry 091 Chemistry Building University of Maryland College Park, MD 20742-4454 Phone

powplot config of figures for publication

If you save powplot as PostScript file font can be changed by manual editing of postscript which is ascii file. Some experience (at time) is needed. Peter Zavalij Director, X-ray Crystallographic Laboratory Department of Chemistry Biochemistry 091 Chemistry Building University of Maryland

powplot config of figures for publication

Zavalij Director, X-ray Crystallographic Laboratory Department of Chemistry Biochemistry 091 Chemistry Building University of Maryland College Park, MD 20742-4454 Phone: (301)405-1861 Fax: (301)314-9121 E-mail: [EMAIL PROTECTED] http://www.chem.umd.edu/facility/xray/ -Original Message

Re: notes on rietveld method

Thanks Armel, I did told author of this request about my book. I didn't reply to whole list - it does not seem right to advertise (too much) your own work. This can even have negative impact. Peter Dr. Peter Y. Zavalij Director, X-ray Crystallographic Laboratory Department of Chemistry

notes on rietveld method

Dear Vikrant, I dont think you could write Rietveld program using only online notes. It may take some learning to get into the methods (in depth learning if you want to write program). Dr. Peter Y. Zavalij Director, X-ray Crystallographic Laboratory Department of Chemistry

Re: mismatch between ICSD cif file and GSAS

the refinement. Otherwise we run into another problem when changes in atomic coordinates do not move atom to different site. Peter Zavalij From: Brian Toby [mailto:[EMAIL PROTECTED] Sent: Tuesday, May 17, 2005 11:20 AM To: rietveld_l@ill.fr Subject: Re: mismatch between ICSD cif file

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

introduction + question

of Ni in Li site: Li(1-x)Ni(x) in 2a AND Mn(k) Co(m) Ni(n-x) Li(x) in 2b, where k,m,n are known. It assumes however that: 1) stoichiometry is well established and 2) both sites are fully occupied. The latter can be confirmed for example by measuring density. Good luck Peter Y. Zavalij Director, X

introduction + question

that Mn1/3Ni1/3Co1/3 is more complex than our composition. Peter Y. Zavalij Director, X-ray Crystallographic Laboratory Department of Chemistry Biochemistry 091 Chemistry Building University of Maryland College Park, MD 20742-4454 Phone: (301)405-1861 Fax: (301)314-9121 E-mail: [EMAIL PROTECTED

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

Stefan Melzer/IJmuiden/CorusGroup is out of the office.

Wow! 5 month of vacations, no wonder it's confidential. Peter Y. Zavalij Director, X-ray Crystallographic Laboratory Department of Chemistry Biochemistry 091 Chemistry Building University of Maryland College Park, MD 20742-4454 Phone: (301)405-1861 Fax: (301)314-9121 E-mail: [EMAIL

absortion correction

be estimated using the sample thickness and liner absorption coefficient, and of course some reasonable packing density. Regards, Dr. Peter Y. Zavalij Director, X-ray Crystallographic Laboratory Department of Chemistry Biochemistry 0107 Chemistry Building University of Maryland College Park, MD 20742

RE: Mathematics - Fundamentals of Powder Diffraction and

Yes, it priced very high by publisher. However there is option to order 6 or more books through university bookstore and get around 30% discount. I also heard that some bookstores were able to order for as low as $96 per book. Peter Zavalij -Original Message- From: Lachlan Cranswick

RE: Mathematics

Or newer book Fundamentals of Powder Diffraction and Structural Characterization of Materialsat http://www.springeronline.com/sgw/cda/frontpage/0,0,4-0-22-33289750-0,0.html?referer=www.springeronline.com/isbn/1-4020-7365-8

space group + symmetry positions

2a 2b yield the same structure that has c'=c/2 so this is not case. 2c 2d yield again the same structure which is hexagonal close-packed - Mg structure type. Check cell dimensions against know structure types. Peter Zavalij University Crystallographer Institute for Materials Research

back loading

Actually any Extra-hold or Maximum-hold hair spray works fine. I use it not necessarily on the backload sample but on any spinning sample even so the sample is horizontal. It's a bit tricky to put but it you keep at least 25-20 cm distance and do it slowly it works fine. Peter -Original

Returned mail: see transcript for details

for this. Peter Zavalij University Crystallographer Institute for Materials Research and Chemistry Department Binghamton University, SUNY, Vestal Pkwy, East Binghamton, NY 13902-6000, USA Tel: (607)777-4298Fax: (607)777-4623 E-mail:[EMAIL PROTECTED] http://materials.binghamton.edu/zavalij

RE: Form factors for Ni4+ and Co4+

/zavalij . -Original Message-From: Whitfield, Pamela [mailto:[EMAIL PROTECTED]Sent: Thursday, July 15, 2004 11:19 AMTo: Rietveld Mailing List (E-mail)Subject: Form factors for Ni4+ and Co4+ Hiya all I find myself having to do some work with materials containing Ni4

Generator for Scintag

Hi everyone, I am looking for an old/used generator for Scintag XDS2000 diffractometer. New one is too expensive as for old machine. Any suggestions/contacts are welcome. Thanks in advance, Peter Zavalij University Crystallographer Institute for Materials Research and Chemistry Department

Question about dealing with size and Strain in Rietveld

. The details can be found in the GSAS manual and the corresponding paper (J. Appl. Cryst. (1997). 30, 517-525) Good luck, Peter Y. Zavalij University Crystallographer Institute for Materials Research and Chemistry Department Binghamton University, SUNY, Vestal Pkwy, East Binghamton, NY 13902-6000, USA

Question about dealing with size and Strain in Rietveld

Reference to PSF #4 by P. Stephens is J. Appl. Cryst. (1999). 32, 281-289. Peter Y. Zavalij University Crystallographer Institute for Materials Research and Chemistry Department Binghamton University, SUNY, Vestal Pkwy, East Binghamton, NY 13902-6000, USA Tel: (607)777-4298Fax: (607)777

Powder Diffraction SIG at ACA annual meeting, July 17-22, Chicago 2005

and workshops, or anything else you may wish to bring to our attention. Sincerely yours, Peter Zavalij __ Contact information: Abraham Clearfield, Chair 04 Dept. of Chemistry Texas A M Univ. PO Box 30012 College Station TX 77843-3255 Tel: 979 845 2936 Fax: 979 845

Fixing parameters in GSAS

The easiest way is to use EXPGUI graphic user interface by Brian Toby. Peter Zavalij -Original Message- From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] Sent: Thursday, April 22, 2004 5:05 AM To: [EMAIL PROTECTED] Dear all Rietvalders, Can anyone know how to delete the holding

Fixing parameters in GSAS

Brian is right there are no F (holding atomic parameters in EXPGUI). I messed F up with V. However I found no problem to remove them using D. Simply type D # where # is number of holding parameter. To check list of holding parameters (better before and after D) type L. Peter Zavalij

Fullprof: Le Bail fit for incommensurate structures?

Maxim, I think the best way to do incommensurate structure is Jana. Peter -Original Message- From: Maxim V. Lobanov [mailto:[EMAIL PROTECTED] Sent: Monday, April 12, 2004 4:49 PM To: [EMAIL PROTECTED] Dear collegaues, I would be grateful if somebody could tell me if it is possible to

trns value in GSAS

in GSAS can be found in the bible (GSAS Manual.pdf) that has explanation for everything. Peter Zavalij -Original Message- From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] Sent: Wednesday, April 07, 2004 12:53 AM To: [EMAIL PROTECTED] Dear All rietvalders, a question about sample

Re: GSAS informations

From my experience both functions #3 and #4 work fine when broadening anisotropy is not significant. I found #4 more works better when anisotropy is large (up to 2 times); in this case improvement is substantial Peter Zavalij -Original Message- From: Maxim V. Lobanov [mailto:[EMAIL

Defining the origin of P2/n

Zavalij -Original Message- From: Von Dreele, Robert B. [mailto:[EMAIL PROTECTED] Sent: Wednesday, March 31, 2004 10:17 AM To: [EMAIL PROTECTED] Dear Stephen ( others), I know there have been a number of replies to this since P2/n does have an inversion center which is positioned

Re: Defining the origin of P2/n

to be used. Peter Zavalij -Original Message- From: Allen Larson [mailto:[EMAIL PROTECTED] Sent: Wednesday, March 31, 2004 11:58 AM To: [EMAIL PROTECTED] Peter Zavalij wrote: Bob, Thank you for the clarification. I never had doubts that GSAS handles fixed origin issue properly but also

RE:

.Y.Zavalij. Kluwer Academic Publishers, Spring 2003. (www.amazon.com, www.wkap.nl) Peter Zavalij -Original Message-From: ling yang [mailto:[EMAIL PROTECTED]Sent: Friday, March 26, 2004 11:58 AMTo: [EMAIL PROTECTED]Subject: Dear all, I have some questions concerning the

Re: Instument parameter file

to be created for each diffractometer configuration used (e.g. different slits). Peter Zavalij Dr. Peter Y. Zavalij University Crystallographer Institute for Materials Research and Chemistry Department Binghamton University, SUNY, Vestal Pkwy, East Binghamton, NY 13902-6000, USA Tel: (607)777-4298Fax

Rietveld question - EXPGUI

, SUNY, Vestal Pkwy, EastBinghamton, NY 13902-6000, USATel: (607)777-4298 Fax: (607)777-4623E-mail:[EMAIL PROTECTED]http://materials.binghamton.edu/zavalij -Original Message-From: Nichole Wonderling [mailto:[EMAIL PROTECTED]Sent: Wednesday, March 17, 2004 10:50 AMTo: Rietveld ListSubjec

HfO2

Try to refine absorption correction. I believe one of the function in GSAS is designed for capillary. Peter Zavalij Dr. Peter Y. Zavalij University Crystallographer Institute for Materials Research and Chemistry Department Binghamton University, SUNY, Vestal Pkwy, East Binghamton, NY 13902, USA

Is it really preferred orientation problem?

University CrystallographerInstitute for Materials Researchand Chemistry DepartmentBinghamton University, SUNY, Vestal Pkwy, EastBinghamton, NY 13902, USATel: (607)777-4298 Fax: (607)777-4623E-mail:[EMAIL PROTECTED]http://materials.binghamton.edu/zavalij -Original Message-From: z

RE: Site occupation factor in atoms

You could do it approximately by introducing atom type with proper seq. number (no. of electrons). For example if you have Fe (26 electrons) with 50% occupancy you could use Al (13 electrons). It is good enough for powder pattern calculation. Peter Zavalij -Original Message- From: Ana

RE: Negative displacement params in neutron refinement

Very probably you should refine preferred orientation 0,0,1. If it take place you'll see improved adp's. Dr. Peter Y. Zavalij University Crystallographer Materials Research Center, SUNY at Binghamton Tel: (607)777-4298Fax: (607)777-4623 E-mail:[EMAIL PROTECTED] http

RE: new GSAS

Windows 2000 does allow to associate many program to the same extension using "Advance" button. Dr. Peter Y. Zavalij University Crystallographer Materials Research Center, SUNY at Binghamton Tel: (607)777-4298Fax: (607)777-4623 E-mail:[EMAIL PROTECTED] http://materials.bing

RE: Atoms 5.0 and Win2000

This is strange but Atoms 5 works fine under w2k on my PC. -Original Message- From: jools [mailto:[EMAIL PROTECTED]] Sent: Saturday, December 02, 2000 5:24 AM To: [EMAIL PROTECTED] Subject: Atoms 5.0 and Win2000 Does anyone have any experience of getting Atoms v5.0 to run under win2k

RE: TiB2 crystal structure

To my recollection it is AlB2 structure type: sp.gr. P6/mmm, a=3 A, c=3.2 A Al in 0,0,0 B in 1/3,2/3,1/2 Peter Zavalij -Original Message- From: Anthony Manerbino [mailto:[EMAIL PROTECTED]] Sent: Thursday, November 23, 2000 11:54 AM To: '[EMAIL PROTECTED]' Subject: TiB2 crystal

RE: RETRIEVE

Same happens on Windows 2000. Mouse does not work even with DOS mouse installed. So I use no mouse. It is still possible... -Original Message- From: Davide Levy [mailto:[EMAIL PROTECTED]] Sent: Tuesday, November 21, 2000 4:30 AM To: [EMAIL PROTECTED] Subject: RETRIEVE Is there anybody

RE: RETRIEVE

You may use comand line (F4), for example: V and O and Mn and ELC=3 will give you all compounds containing only V, Mn and O. See printed manual for other posibilirties. -Original Message- From: Habib Boughzala [mailto:[EMAIL PROTECTED]] Sent: Tuesday, November 21, 2000 12:05 PM To:

Re: Peak shift in Debye-Scherrer-geometry

The equation (2) is nothing else but specimen shift in the Bragg-Brentano geometry. I have a question concerning the systematic line shifts due to sample off-centering in the Debye-Scherrer-geometry. The shift D2Theta due to an eccentricity e in the incident beam direction is always given as