[Ifeffit] Re: about atoms.inp data of As2O3 (arsenious oxide)
Matthew Marcus
mamarcus at lbl.gov
Mon May 8 11:36:43 CDT 2006
Mincryst has two crystal forms of As2O3. One of these is claudetite, for
which they give the following data:
1, t-claudetite, form I, f-arsenolite
As(2)O(3)
Monoclinic P 2(1)/n Z = 4
F.Pertlik (1978)
* Mh. Chem., 109, 277-282
Lattice parameters (cub. angs.,degr.):
a = 5.2500 alpha = 90.00
b = 12.9900 beta = 93.88
c = 4.5300 gamma = 90.00
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.2577 0.1017 0.0423 0.00 As = 1.00
2 0.3584 0.3504 0.0043 0.00 As = 1.00
3 0.4353 0.2190 0.0624 0.00 O = 1.00
4 0.6613 0.3975 0.1513 0.00 O = 1.00
5 0.9608 0.1381 0.1452 0.00 O = 1.00
Full unit cell contains 20 positions
X-ray density (g/cm cub.) = 4.26
and the other is arsenolite:
Cubic F d3m Z = 16
Ref.Str.:
Pertlik F. (1978)
* Czech. J. Phys., B28, 170-176
Lattice parameters (cub. angs.,degr.):
a = 11.0740 alpha = 90.00
b = 11.0740 beta = 90.00
c = 11.0740 gamma = 90.00
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.8971 0.8971 0.8971 0.00 As = 1.00
2 0.1726 0.0000 0.0000 0.00 O = 1.00
Full unit cell contains 80 positions
X-ray density (g/cm cub.) = 3.87
I don't know which is the more common form or more likely. Both yield
3-coordinate As.
mam
----- Original Message -----
From: "Bruce Ravel" <bravel at anl.gov>
To: "Lee, Ji-Hoon" <jhlee2 at gist.ac.kr>; "XAFS Analysis using Ifeffit"
<ifeffit at millenia.cars.aps.anl.gov>
Sent: Monday, May 08, 2006 8:38 AM
Subject: [Ifeffit] Re: about atoms.inp data of As2O3 (arsenious oxide)
> On Monday 08 May 2006 08:47, you wrote:
>> I am a Ph.D. student in Gwangju Institute Science and Technology, South
>> Korea. I have been tried to analyze my EXAFS sample with reference of
>> As2O3
>> (arsenious oxide) obtained from "The Atoms.inp Archive
>> (http://cars9.uchicago.edu/~newville/adb/search.html). But I could not
>> run
>> the feff in the Artemis (version 0.8.006) successfully with the As2O3
>> atoms
>> file. Could you let me know how to solve the problem? It would be very
>> honor to me if you let suggest a clue for the problem, sir.
>
> Ji-Hoon,
>
> This is the sort of question that should be asked on the Ifeffit mailing
> list,
> so I am taking the liberty of CCing my answer there.
>
> I agree that the input file for As2O3 from the database is wrong. It
> generates an obviously incorrect list of coordinates. You need to go to
> the
> crystallography literature and find the correct data for that structure.
>
> There is nothing wrong (at least with respect to this question!) with
> Artemis. It seems likely that the problem is with the reliability of the
> data
> for As2O3 in the database.
>
> B
>
>
> --
> Bruce Ravel ---------------------------------------------- bravel at anl.gov
>
> Molecular Environmental Science Group, Building 203, Room E-165
> MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007
>
> Argonne National Laboratory phone and voice mail: (1) 630 252 5033
> Argonne IL 60439, USA fax: (1) 630 252 9793
>
> My homepage: http://cars9.uchicago.edu/~ravel
> EXAFS software: http://cars9.uchicago.edu/~ravel/software/
>
>
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