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
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.
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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-- Bruce Ravel ------------------------------------ bravel@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/ Software: https://github.com/bruceravel Demeter: http://bruceravel.github.io/demeter/
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 parameters per that paper or experimental ones. mam On 8/8/2016 2:15 PM, Bruce Ravel wrote:
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.
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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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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participants (3)
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Bruce Ravel -
Ed Han -
Matthew Marcus