Hi Ed:
You do not need to start with a CIF file at all. All you need is the
space group, the lattice constants and the atomic positions. You can then
fillin the blanks for the Atoms program yourself.
Carlo
On Mon, 8 Aug 2016, Ed Han wrote:
Hello All,
I apologize in advance if this is
Use ATOMS, which lets you define the structure by filling in a form, then save
as an ATOMS .inp file. You don't need the .cif. I forget whether ATOMS
can save as .cif.
The crystallographic symmetry rules will duplicate the O atom for you. The CIF
only shows symmetry-inequivqlent atoms.
Hello All,
I apologize in advance if this is not the correct method to reply to the
thread.
Thank you for your replies and suggestions. I will look further into
determining the atomic structure of the Hf-Al intermetallics through their
papers.
Once I obtain this information, how do I go about
Hi Jia:
For the first one of the spectra, I chose the shoulder in the derivative
at 4974 instead of the large peak. I consider the lower energy peak to be
a pre-edge feature due to the 3d quadrupole transitions and I generally
don't choose that. If the analysis later tells me that I am
That's a theoretical paper, so I don't know how reliable those numbers are. It
will take Han some care with crystallography to translate the data into
something
usable by Atoms, i.e. a complete site list. I suggest starting with structures
with the same code (e.g. D022) and filling in new
Your data is very noisy through the edge. Longer acquisition times would
help reduce the noise.
carlo
On Mon, 8 Aug 2016, Siliang Chang wrote:
Hi Carlo,
Thank you for the response. I will try what you mentioned here. The data is
taken at APS beamline 5BMD. May I ask what is the effect of
I'm afraid a PDF file of that sort is useless for EXAFS work because it doesn't
tell you where the atoms are. It only tells you the size of the unit cell,
unless you use it to solve the crystal structure yourself, which I don't
recommend :-) You need to search the literature for structures
Hi Carlo,
In many transition metal oxide cases like this, what would be the more
proper E0, the position of the apex of the first derivative peak or the
second one that is usually higher than the first peak, or it really
depends? I have seen people using either. In this particular case, it
Hi Carlo,
Thank you for the response. I will try what you mentioned here. The data is
taken at APS beamline 5BMD. May I ask what is the effect of longer counting
times?
Siliang
-Original Message-
From: Carlo Segre [mailto:se...@iit.edu]
Sent: Monday, August 08, 2016 4:05 PM
To: Siliang
Have you read the Colinet & Pasturel paper? Skimming through it, it
seems like section III.b along with Fig 1 gives enough information to
fill in the Atoms window
(http://bruceravel.github.io/demeter/documents/Artemis/feff/index.html)
by hand.
B
On 08/08/2016 05:02 PM, Ed Han wrote:
Dear All,
In the upcoming fall, my research group plans on performing XAS studies
observing the Hf L3-edge for various Hf-Al intermetallic samples.
In preparation for the experiments, I am looking for CIF files of the
various Hf-Al intermetallic systems, including HfAl3, HfAl2, Hf4Al3, etc.
Hi Siliang:
The first thing is that you have misidentified the edge position. Itis
way too high in all the data sets.
Put it at the inflection point of the main rise in the absorption curve
and you will find that the problem is much reduced.
The second thing is that you have a very bad
Dear all,
I am new to XAFS data analysis. Im currently working on the XAFS data of
atomic layer deposited mixed oxide thin film: SnTiOx. I have both Sn and Ti
K edge data, and was able to fit Sn edge using a model of (Sn,Ti)O2 solid
solution. However, Ti data really confuses me (please see
On 08/08/2016 11:19 AM, Carlos Triana Estupinan wrote:
I want to know if it is possible to obtain a 3D structure (.cif file) of
an amorphous material from the EXAFS fitting carried out from artemis. I
mean, there is a way to extract a .cif file with the structural data
obtained from the refined
Dear
Bruce
I want to know if it is possible to obtain a 3D structure (.cif file) of an
amorphous material from the EXAFS fitting carried out from artemis. I mean,
there is a way to extract a .cif file with the structural data obtained
from the refined spectra. Also, in amorphous materials there
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