[Ifeffit] Ifeffit Digest, Vol 169, Issue 20
Robert Gordon
ragordon at alumni.sfu.ca
Wed Mar 22 22:19:26 CDT 2017
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,
> <ifeffit-request at millenia.cars.aps.anl.gov
> <mailto:ifeffit-request at millenia.cars.aps.anl.gov>> wrote:
>
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> Today's Topics:
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> 1. Re: Ifeffit Digest, Vol 169, Issue 9 (Robert Gordon)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 20 Mar 2017 12:02:41 -0700
> From: Robert Gordon <ragordon at alumni.sfu.ca
> <mailto:ragordon at alumni.sfu.ca>>
> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov
> <mailto:ifeffit at millenia.cars.aps.anl.gov>>
> Subject: Re: [Ifeffit] Ifeffit Digest, Vol 169, Issue 9
> Message-ID:
>
> <CA+FiM0HUOwyvK-=pU7Xa0UC-U=PKqeHYyu2gZ-VQgfYsxQt+7Q at mail.gmail.com
> <mailto:PKqeHYyu2gZ-VQgfYsxQt%2B7Q at 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 <bravel at bnl.gov
> <mailto:bravel at 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 at bnl.gov <mailto:bravel at 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/>
> > _______________________________________________
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> End of Ifeffit Digest, Vol 169, Issue 20
> ****************************************
>
>
>
>
> --
> /Abhinav Prabhakar/
>
>
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