Re: [Ifeffit] Ifeffit Digest, Vol 169, Issue 20

Hello Robert, Thanks for your help. We do not have access to ICSD at the moment, but should get it soon. I can't see the pdf that you attached. Could you send it again? Thank you very much. Regards, Abhinav On Tue, Mar 21, 2017 at 3:02 AM, wrote:

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1. Re: Ifeffit Digest, Vol 169, Issue 9 (Robert Gordon)

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Message: 1 Date: Mon, 20 Mar 2017 12:02:41 -0700 From: Robert Gordon To: XAFS Analysis using Ifeffit Subject: Re: [Ifeffit] Ifeffit Digest, Vol 169, Issue 9 Message-ID: Content-Type: text/plain; charset="utf-8"

Abhinav,

As I mentioned previously, it is often helpful to check a database (i.e. the ICSD) for a standardised form of the crystal structure. As a courtesy, I have done that for you for this structure and attached a pdf. You would need to enter the structural information manually in ATOMS rather than by importing a cif file.

Looking at the notes, the transformation from B11b to Cc is not so straightforward.

You should check with your institution to see if they have access to this (ICSD) resource.

regards, Robert

On Wed, Mar 15, 2017 at 9:05 AM, Bruce Ravel wrote:

...

On 03/14/2017 06:15 AM, Abhinav Prabhakar wrote:

...

Attached is the CIF file in question. The crystal is Tobermorite 14A, taken from COD website.

Abhinav,

I don't understand the contents of the CIF file in the context of the copy of the International Tables that I have in front of me. The list of equivalent positions given in the CIF file just doesn't seem to be right for space group 9.

The CIF file is clearly using the C axis as the unique axis since the z coordinate is the negated coordinate. But the list of positions does not correspond to any of the three cell choices.

While this could be a problem in Artemis, I am inclined to think that the authors of the paper cited in the CIF file made some kind of non-standard choice for the setting of their crystal.

As I said before, Artemis does what the International Tables tell it to do. If the author of a crystallography paper makes some non-standard choice, Artemis won't know how to deal with it.

B

-- Bruce Ravel ------------------------------------ bravel@bnl.gov

National Institute of Standards and Technology Synchrotron Science Group at NSLS-II Building 743, Room 114 Upton NY, 11973

Homepage: http://bruceravel.github.io/home/ Software: https://github.com/bruceravel Demeter: http://bruceravel.github.io/demeter/ _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit