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 which include
the atomic positions and, probably, transcribe them manually into Atoms. The
paper referred to in the PDF gives calculated (not experimental) values
for the atomic displacements, from which, with some care, it would be possible
to figure out coordinates. However, it would be better to have experimental
data. A bit of Googling shows that it's not going to be trivial to get all the
parameters because the papers tend to tell you that the structures are
like other structures, but with certain parameters different, and you'll have
to fill in the blanks.
mam
On 8/8/2016 2:02 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.
Upon scavenging through a multitude of crystallographic databases, I was not
able to find any CIF files of Hf-Al intermetallics. However, I have acquired
powder diffraction files (PDF) for said intermetallics.
Seeing as how PDFs cannot be used in Artemis for EXAFS data analysis (to my
knowledge), is there a way to convert PDFs into CIFs? I have attached one of
the PDF files to demonstrate what information it contains.
I would really appreciate your help!
Regards,
Edmund Han
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