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

Attached, and copied/pasted. Struct.formula Ca5 (Si6 O16 (O H)2) (H2 O)7 Space Group B 1 1 b(9) Unit Cell 6.735(2) 7.425(2) 27.987(5) 90. 90. 123.25(1) Cell Volume Temperature PDF-numbers Remark Author Bonaccorsi, E.; Merlino, S.; Kampf, A.R. Title of Article The crystal structure of tobermorite 14 A (plombierite), a C - S - H phase Reference Journal of the American Ceramic Society (2005) 88, p505-p512 Warnings & Comments 0 Warnings / 1 Comments Visualization Chemistry Published Crystal Structure Data *Standardized Crystal Structure Data* Cell Parameters 6.7350 27.9870 6.7567 90.000 113.220 90.000 Volume 1170.42 Formula Units per Cell 2 Calc. Dens. 2.23 Space Group C 1 c 1(9) Pearson Symbol mS104 Crystal System monoclinic Crystal Class m Laue Class 2/m Wyckoff Sequence a20 Axis Ratios a/b 0.2406 b/c 4.1421 c/a 1.0032 Transformation Method Tidy Transformation Info REMARK Transformed from setting B 1 1 b.--> C c TRANS -a,c,a+b origin .85500 1/4 .25000 Remark EL Lbl OxState WyckSymb X Y Z U SOF Ca 1 +2.00 4a 0.3330 0.5352 0.1750 0.0290 Ca 2 +2.00 4a 0.3220 0.0353 0.6780 0.0290 Si 1 +4.00 4a 0.2810 0.4252 0.1360 0.0360 Si 2 +4.00 4a 0.0000 0.1459 0.0000 0.0460 Si 3 +4.00 4a 0.3630 0.0749 0.2110 0.0300 O 1 -2.00 4a 0.4050 0.3748 0.2620 0.0310 O 2 -2.00 4a 0.5740 0.0958 0.4390 0.0420 O 3 -2.00 4a 0.2270 0.4570 0.3040 0.0240 O 4 -2.00 4a 0.4280 0.4565 0.0510 0.0190 O 5 -2.00 4a 0.0080 0.2018 0.0000 0.0810 O 6 -2.00 4a 0.3510 0.6325 0.1380 0.0620 O 7 -2.00 4a 0.2980 0.1204 0.6950 0.0510 O 8 -2.00 4a 0.2460 0.1248 0.1100 0.0510 O 9 -2.00 4a 0.4680 0.0433 0.0740 0.0190 O 10 -2.00 4a 0.1960 0.0431 0.2830 0.0520 O 11 -2.00 4a 0.4640 0.1940 0.5190 0.1000 O 12 -2.00 4a 0.4710 0.2530 0.0370 0.0700 0.5000 O 13 -2.00 4a 0.0600 0.2470 0.4620 0.0800 0.5000 Ca 3 +2.00 4a 0.2600 0.2481 0.2440 0.0700 0.5000 O 14 -2.00 4a 0.3410 0.2500 0.1790 0.0700 0.5000 On 3/22/2017 6:46 PM, Abhinav Prabhakar wrote:

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, mailto:ifeffit-request@millenia.cars.aps.anl.gov> 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 mailto:ragordon@alumni.sfu.ca> To: XAFS Analysis using Ifeffit mailto:ifeffit@millenia.cars.aps.anl.gov> Subject: Re: [Ifeffit] Ifeffit Digest, Vol 169, Issue 9 Message-ID:

mailto:PKqeHYyu2gZ-VQgfYsxQt%2B7Q@mail.gmail.com> 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 mailto:bravel@bnl.gov> 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 mailto: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/ http://bruceravel.github.io/home/ > Software: https://github.com/bruceravel > Demeter: http://bruceravel.github.io/demeter/ http://bruceravel.github.io/demeter/ > _______________________________________________ > Ifeffit mailing list > Ifeffit@millenia.cars.aps.anl.gov mailto:Ifeffit@millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit http://millenia.cars.aps.anl.gov/mailman/options/ifeffit >