[Ifeffit] Correct Crystallographic parameters for Todorokite EXAFS fit
Robert Gordon
ragordon at alumni.sfu.ca
Sun Feb 9 11:51:47 CST 2014
Was there no attachment to my earlier response?
I printed out the ICSD page with the correct parameters
and attached it as a pdf. My outgoing message indicates
the attachment is there.
-R.
On 2/9/2014 7:40 AM, Sathish Mayanna wrote:
> Dear Dr. Robert
>
> Thanks a lot for your information that's very helpful.
>
> I checked the ICSD, but unfortunately we don't have access to the
> crystal data. It would be great, if you or someone has the access to
> the crystal data to provide me the coordinates, the *collection code:
> 202727, Author: Post, Year: 1988. *
> *
> *
> *Please let me know, if someone has the access to the data.*
> *
> *
> Regards
> Sathish
> *
> *
> **
>
>
> On Thu, Feb 6, 2014 at 11:05 PM,
> <ifeffit-request at millenia.cars.aps.anl.gov
> <mailto:ifeffit-request at millenia.cars.aps.anl.gov>> wrote:
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> 1. Re: Correct Crystallographic parameters for Todorokite EXAFS
> fitting in Artemis (Robert Gordon)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 06 Feb 2014 16:05:30 -0600
> From: Robert Gordon <ragordon at alumni.sfu.ca
> <mailto:ragordon at alumni.sfu.ca>>
> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov
> <mailto:ifeffit at millenia.cars.aps.anl.gov>>
> Subject: Re: [Ifeffit] Correct Crystallographic parameters for
> Todorokite EXAFS fitting in Artemis
> Message-ID: <52F4072A.1070008 at alumni.sfu.ca
> <mailto:52F4072A.1070008 at alumni.sfu.ca>>
> Content-Type: text/plain; charset="iso-8859-1"; Format="flowed"
>
> Hi Satty,
>
> The crystal data in your inp file came from the paper. I checked the
> International
> Crystal Structure Database (ICSD) - printout attached. The structure
> data in the paper
> are not in standard form - atoms might not give the correct results if
> the input is bad- and there
> are typos for two of the O5 coordinates according to the ICSD warning.
> Does your institution have access to the ICSD - Online or on disc?
> If you
> are not familiar with it, try talking to one of your institution's
> reference librarians.
>
> I'm not certain what you mean by the corner-corner Mn. You were
> choosing Mn1
> as the core in your inp. When I look at the structure, Mn1 sits in the
> middle of
> the set of 3 octahedra that make up a side of the tunnel. Where would
> the corner-corner
> distance be relative to the middle of the chain? You have 4
> different Mn
> sites.
>
> Fitting in R-space is common.
>
> As for learning about crystal structures, try sitting in on a
> coordination chemistry
> or solid state chemistry course. For a basic learning book, I like
> West's "Basic Solid
> State Chemistry" or Muller's "Inorganic Structural Chemistry" (again,
> try the library
> if you don't want to buy a copy). More recent books may be
> available.
> A bit of
> googling may reveal some online lessons, like:
> http://www.seas.upenn.edu/~chem101/sschem/solidstatechem.html
> <http://www.seas.upenn.edu/%7Echem101/sschem/solidstatechem.html>
>
>
> regards,
> Robert
>
>
> On 2/6/2014 3:16 AM, Sathish Mayanna wrote:
> > Hi
> >
> > I am having some problem to get the real crystallographic parameters
> > for Todorokite (I know there are many literature available) I
> used the
> > parameters from Post et al 1988 (/Rietveld refinement of the
> > Todorokite structure/) and others as well (*attached Todorokite.inp
> > file*).
> >
> > I except the corner corner Mn in Todorokite, since its a tunnel
> > structure, but the Feff calculations do not provide any corner
> corner
> > Mn, in addition I cannot fit exactly even Mn-O or Mn-Mn.
> >
> > But If I use Ramsdellite (*attached Ramsdellite.inp file*), which is
> > also a tunnel structure, I could get the Corner-Corner Mn and
> can fit
> > perfectly the Mn-O, Mn-Mn, but cannot fit in K space.
> >
> > It would be really great, if anyone could provide me the model
> Tunnel
> > type-Mn oxide crystallographic parameters to fit the data *(attached
> > Mn Spectra.prj)*
> >
> > p.s: I tried my best to learn and understand the crystallographic
> > parameters and miller indices, but still I feel that I am very poor,
> > it would be nice, if someone suggest some good and basic source to
> > learn more about pure mineralogy (which is crucial to know the basic
> > parameters for fitting in Artemis).
> > --
> > Satty
> >
> >
> > _______________________________________________
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>
> --
> Dr. Robert Gordon
> Staff Scientist, PNCSRF
> APS Sector 20 (PNC/XSD)
> 9700 S Cass Ave. 435E
> Argonne, IL, USA 60439
>
> 630-252-0581 <tel:630-252-0581>
> 630-252-0580 <tel:630-252-0580> fax
>
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> --
> Satty
>
>
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--
Dr. Robert Gordon
Staff Scientist, PNCSRF
APS Sector 20 (PNC/XSD)
9700 S Cass Ave. 435E
Argonne, IL, USA 60439
630-252-0581
630-252-0580 fax
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