Re: C4A3S-structure (calcium aluminate sulfate Ca4Al6O16S)
>Below is the only ICSD structural data available for C4A3S. The >reference is :Saalfeld H, Depmeier W >Kristall und Technik, Vol 7, No. 229 Actually there are a couple more in ICSD (http://barns.ill.fr/dif/icsd/) including a more recent one done with Rietveld refinement :-) Saalfeld,H. Depmeier,W. (1972) Krist.Tech. 7 229-233 Silicon-Free Compounds with Sodalite Structure Kondo,R. (1965) Journal of the Ceramic Association of Japan 73 1-8 The Synthesis and Crystallography of a Group of New Compounds Belonging to the Hauyne Type Structure Calos,NJ. Kennard,CHL. Whittaker,AK. Davis,RL. (1995) J.Solid State Chem. 119 1-7 Structure of calcium aluminate sulfate Ca4 Al6 O16 S Alan Hewat, ILL Grenoble, FRANCE <[EMAIL PROTECTED]> tel (33) 4.76.20.72.13 ftp://ftp.ill.fr/pub/dif fax (33) 4.76.48.39.06 http://www.ill.fr/dif/
Re: C4A3S-structure
>C4A3S is the 'precursor' for >ettringite formation and is added to Portland cement to produce shrink- >compensated, fast-setting concrete. Now that I have drawn the structure it looks interesting :-) 6-member rings of corner connected AlO4 tetrahedra with Ca in the center, and the rings connected to form large cavities containing the sulphate. Wulf Depmeier et al. had it cubic, while the recent x-ray Rietveld work of Colin Kennard et al has it othorhombic pseudo-cubic. It would perhaps be interesting to do some neutron work on this material to see if there is no hydration in all those cavities, n'est pas Colin ? (Colin is actually here at ILL doing a neutron experiment at the moment :-) Alan Hewat, ILL Grenoble, FRANCE <[EMAIL PROTECTED]> tel (33) 4.76.20.72.13 ftp://ftp.ill.fr/pub/dif fax (33) 4.76.48.39.06 http://www.ill.fr/dif/
Re: C4A3S-structure
On Tue, 16 Feb 1999, Alan Hewat, ILL Grenoble wrote: > >C4A3S is the 'precursor' for > >ettringite formation and is added to Portland cement to produce shrink- > >compensated, fast-setting concrete. > > Now that I have drawn the structure it looks interesting :-) 6-member > rings of corner connected AlO4 tetrahedra with Ca in the center, and the > rings connected to form large cavities containing the sulphate. Wulf Depmeier > et al. had it cubic, while the recent x-ray Rietveld work of Colin Kennard > et al has it othorhombic pseudo-cubic. > Y. G. Wang et al. did an electron diffraction study on it which revealed superstructure reflections (J. Mater. Sci. Let. 9 (1990) 997). Is the article of Kennard published already? I could not find it with UnCover. > It would perhaps be interesting to do some neutron work on this material > to see if there is no hydration in all those cavities, n'est pas Colin ? > Maybe in the material found in cement, but most of the material for studies is prepared from CaO and Al2O3 without any water or hydroxides involved in the process. *** Daniel M. TöbbensTel.: +49 30 8062-2793 Hahn-Meitner-InstitutFax : +49 30 8062-2999 Glienicker Straße 100 D-14109 Berlin, Deutschland http://www.hmi.de/people/toebbens/ ***
Re: C4A3S-structure
>Is the article of Kennard published already? I could not find it with UnCover. Calos,NJ. Kennard,CHL. Whittaker,AK. Davis,RL. (1995) J.Solid State Chem. 119 1-7 Structure of calcium aluminate sulfate Ca4 Al6 O16 S It is on ICSD - I have just installed the 98/2 WWW version which contains 49095 entries (and now comes on a pretty CD instead of a DAT tape :-) Alan Hewat, ILL Grenoble, FRANCE <[EMAIL PROTECTED]> tel (33) 4.76.20.72.13 ftp://ftp.ill.fr/pub/dif fax (33) 4.76.48.39.06 http://www.ill.fr/dif/
THMA13 program
I am searching for the THMA13 program or another program for the correction of interatomic bond length due to thermal movement. Is something like that available somewhere? I could not find it. Daniel Toebbens *** Daniel M. TöbbensTel.: +49 30 8062-2793 Hahn-Meitner-InstitutFax : +49 30 8062-2999 Glienicker Straße 100 D-14109 Berlin, Deutschland http://www.hmi.de/people/toebbens/ ***
Re: THMA13 program
> > I am searching for the THMA13 program or another program for the > correction of interatomic bond length due to thermal movement. Is > something like that available somewhere? I could not find it. > > Daniel Toebbens > > > *** > Daniel M. TöbbensTel.: +49 30 8062-2793 > Hahn-Meitner-InstitutFax : +49 30 8062-2999 > Glienicker Straße 100 > D-14109 Berlin, Deutschland http://www.hmi.de/people/toebbens/ > *** > THMA14c for Windows is available at Louis Farrugia's Web site. A previous version (THMA11) is incorporated into Louis's WinGX Single Crystal suite. http://www.chem.gla.ac.uk/~louis/thma14/ http://www.ccp14.ac.uk/ccp/web-mirrors/farrugia/~louis/thma14/ http://www.chem.gla.ac.uk/~louis/wingx/ http://www.ccp14.ac.uk/ccp/web-mirrors/farrugia/~louis/wingx/ Ton Spek's Platon for UNIX software also has Thermal Motion analysis. http://www.cryst.chem.uu.nl/platon/ http://www.ccp14.ac.uk/ccp/web-mirrors/platon-spek/platon/ ftp://xraysoft.chem.ruu.nl/pub/ http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/platon-spek/pub/ A Windows version of Platon is again located at Louis Farrugia's site. http://www.chem.gla.ac.uk/~louis/platon97/ http://www.ccp14.ac.uk/ccp/web-mirrors/farrugia/~louis/platon97/ Platon and WinGX can read in Shelx files and some other file formats. Lachlan. -- Lachlan M. D. Cranswick 4th Jan - 16th March 1999 Visiting Scientist CSIRO Division of Minerals, Melbourne, Australia Tel: (613) 9545 8500 (switch) Fax: (613) 9562 8919 [EMAIL PROTECTED] Collaborative Computational Project No 14 (CCP14) for Single Crystal and Powder Diffraction Daresbury Laboratory, Warrington, WA4 4AD U.K Tel: +44-1925-603703 Fax: +44-1925-603124 E-mail: [EMAIL PROTECTED] Ext: 3703 Room C14 NEW CCP14 Web Domain (Under heavy construction): http://www.ccp14.ac.uk
RCPT: Re: C4A3S-structure
Confirmation of reading: your message - Date:15 Feb 99 19:27 To: [EMAIL PROTECTED] Subject: Re: C4A3S-structure Was read at 9:03, 16 Feb 99. ### # Oscar Au-AlvarezFax: (53-226) 32689 # # X-Ray Laboratory Phone: (53-226) 32263 # # Chemistry Dept., Fac. of Sciences email:[EMAIL PROTECTED] # # University of Oriente # # Santiago de Cuba 90500, Cuba# ###
Re: Help: getting calculated reflection intensities out of GSAS
>Sorry to bug people here again, but when I use REFLIST, I only get a list >of peak positions and Fcsq/FcTsq. Are these the calculated peak >intensities? > >Thank very much and in advance, > >Tao >2/5/99 Did you get an answer from the GSAS community ? I noticed the same, the FOBS are missing from REFLIST. Hans-Peter *** Hans-Peter Weber Section de Physique SNBL at ESRF Universite de Lausanne, BP 220, Av des Martyrs CH-1015 Lausanne, Switzerland F-38043 Grenoble E-mail:[EMAIL PROTECTED]E-mail:[EMAIL PROTECTED] Phone:(+41) 21 692 3773Phone: (+33) 476 88 2396 /2079 FAX: (+41) 21 692 3605FAX: (+33) 476 88 2694 ---Sec'yValerie Iaccheo (+41) 21 692 3774 [EMAIL PROTECTED] ***
Re: Help: getting calculated reflection intensities out of GSAS
At 09:19 PM 2/16/99 +0100, you wrote: >>Sorry to bug people here again, but when I use REFLIST, I only get a list >>of peak positions and Fcsq/FcTsq. Are these the calculated peak >>intensities? >> >>Thank very much and in advance, >> >>Tao >>2/5/99 > > >Did you get an answer from the GSAS community ? I noticed the same, the >FOBS are missing from REFLIST. > You have to turn the FOBS flag in "least squares controls". Jim James P. Cline [EMAIL PROTECTED] Ceramics Division Voice (301) 975 5793 National Institute of Standards and Technology FAX (301) 975 5334 100 Bureau Dr. stop 8523 Gaithersburg, MD 20899-8523USA
Re: Help: getting calculated reflection intensities out of GSAS
On Tue, 16 Feb 1999, Jean-Pierre Weber wrote: > >Sorry to bug people here again, but when I use REFLIST, I only get a list > >of peak positions and Fcsq/FcTsq. Are these the calculated peak > >intensities? Yes. > >Thank very much and in advance, > > > >Tao > >2/5/99 > > > Did you get an answer from the GSAS community ? I noticed the same, the > FOBS are missing from REFLIST. > > Hans-Peter If you set the Fobs extraction flag on (l l e in expedt), you get the Fobs as well. The cycles take a little longer (I think) so only switch it on when needed - like for Fobs / deltaF maps etc. Patrik Dr. Patrik Dahlke work ICL, South Parks Road, Oxford OX1 3QU, UK tel. +44(0)1865 272686 fax +44(0)1865 272690 priv. 36 Pinnocks Way, Botley, Oxford OX2 9DG, UK tel. +44(0)1865 438426
