Dear Shaofeng, I am attaching the averaged, raw data and Fe K-edge EXAFS spectrum (extracted using SixPack) of scorodite. The mineral was prepared following the procedure outlined in Paktunc et al. (2008). The data were collected at the Stanford Synchrotron Radiation Lightsource in transmission mode with the sample housed in a liquid nitrogen cryostat. You can find additional details on the preparation of the sample and data collection from the publication where the spectrum is reported and modeled (van Genuchten et al. 2014, Geochimica et Cosmochimica Acta). Please let me know if you have any other questions about data collection. Best, Case M. van Genuchten Environmental Geochemistry Laboratory Institute of Earth Surface Dynamics University of Lausanne, Lausanne, CH On Mon, Jul 6, 2015 at 4:02 AM, Shaofeng Wang wrote:

Dear all,

Can anyone have Fe K edge exafs spectrum of scorodite share a copy?

Thanks in advance.

Shaofeng

-------------------------------------- Shaofeng Wang, Ph.D of Geochemistry Environmental Molecular Science Group Institute of Applied Ecology, Chinese Academy of Sciences Shenyang, 110016, China wangshaofeng@iae.ac.cn www.iae.cas.cn

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Dear Matthew, Sure, the raw data and/or spectrum can be added to the database. For this sample, the 1st derivative of the Fe foil was 7.112 keV. I can also provide individual scans for the database, if needed. Is there any interest in the As K-edge of this sample, too? I have that one as well. Case On Mon, Jul 6, 2015 at 5:48 PM, Matthew Marcus wrote:

Thanks! May I add it to the ALS 10.3.2 reference collection?

What is the standard of energy calibration? Is the Fe metal edge at 7110.75eV, 7112eV or what? mam

On 7/6/2015 7:11 AM, Case Van Genuchten wrote:

...

Dear Shaofeng,

I am attaching the averaged, raw data and Fe K-edge EXAFS spectrum (extracted using SixPack) of scorodite. The mineral was prepared following the procedure outlined in Paktunc et al. (2008). The data were collected at the Stanford Synchrotron Radiation Lightsource in transmission mode with the sample housed in a liquid nitrogen cryostat. You can find additional details on the preparation of the sample and data collection from the publication where the spectrum is reported and modeled (van Genuchten et al. 2014, Geochimica et Cosmochimica Acta).

Please let me know if you have any other questions about data collection.

Best,

Case M. van Genuchten Environmental Geochemistry Laboratory Institute of Earth Surface Dynamics University of Lausanne, Lausanne, CH

On Mon, Jul 6, 2015 at 4:02 AM, Shaofeng Wang mailto:wangshaofeng@iae.ac.cn> wrote:

Dear all, Can anyone have Fe K edge exafs spectrum of scorodite share a copy? Thanks in advance. Shaofeng -------------------------------------- Shaofeng Wang, Ph.D of Geochemistry Environmental Molecular Science Group Institute of Applied Ecology, Chinese Academy of Sciences Shenyang, 110016, China wangshaofeng@iae.ac.cn mailto:wangshaofeng@iae.ac.cn www.iae.cas.cn http://www.iae.cas.cn

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Here are my versions of processed files, made from what you sent. The .e is the pre-edge removed, post-edge normalized, shifted so that the Fe K-edge is at 7110.75eV. The .b is k^3*chi(k), with E0 set so that it comes halfway up the edge jump. The .chi is the chi(k), with the abscissa interpolated to a regular grid, the way Artemis likes it. mam On 7/6/2015 9:12 AM, Case Van Genuchten wrote:

Dear Matthew,

Sure, the raw data and/or spectrum can be added to the database. For this sample, the 1st derivative of the Fe foil was 7.112 keV. I can also provide individual scans for the database, if needed. Is there any interest in the As K-edge of this sample, too? I have that one as well. Case

On Mon, Jul 6, 2015 at 5:48 PM, Matthew Marcus mailto:mamarcus@lbl.gov> wrote:

Thanks! May I add it to the ALS 10.3.2 reference collection?

What is the standard of energy calibration? Is the Fe metal edge at 7110.75eV, 7112eV or what? mam

On 7/6/2015 7:11 AM, Case Van Genuchten wrote:

Dear Shaofeng,

I am attaching the averaged, raw data and Fe K-edge EXAFS spectrum (extracted using SixPack) of scorodite. The mineral was prepared following the procedure outlined in Paktunc et al. (2008). The data were collected at the Stanford Synchrotron Radiation Lightsource in transmission mode with the sample housed in a liquid nitrogen cryostat. You can find additional details on the preparation of the sample and data collection from the publication where the spectrum is reported and modeled (van Genuchten et al. 2014, Geochimica et Cosmochimica Acta).

Please let me know if you have any other questions about data collection.

Best,

Case M. van Genuchten Environmental Geochemistry Laboratory Institute of Earth Surface Dynamics University of Lausanne, Lausanne, CH

On Mon, Jul 6, 2015 at 4:02 AM, Shaofeng Wang mailto:wangshaofeng@iae.ac.cn mailto:wangshaofeng@iae.ac.cn>> wrote:

Dear all, Can anyone have Fe K edge exafs spectrum of scorodite share a copy? Thanks in advance. Shaofeng -------------------------------------- Shaofeng Wang, Ph.D of Geochemistry Environmental Molecular Science Group Institute of Applied Ecology, Chinese Academy of Sciences Shenyang, 110016, China wangshaofeng@iae.ac.cn mailto:wangshaofeng@iae.ac.cn mailto:wangshaofeng@iae.ac.cn> www.iae.cas.cn http://www.iae.cas.cn http://www.iae.cas.cn

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-----Original Message----- From: ifeffit-bounces@millenia.cars.aps.anl.gov [mailto:ifeffit- bounces@millenia.cars.aps.anl.gov] On Behalf Of Matthew Marcus Sent: Monday, July 6, 2015 11:51 AM To: XAFS Analysis using Ifeffit Subject: Re: [Ifeffit] Fe K edge spectrum of scorodite

Do you by any chance has a room-temp spectrum? Most of our data is taken at RT or not much below, and so the LN2 spectrum won't be a perfect match. mam

On 7/6/2015 9:12 AM, Case Van Genuchten wrote:

...

Dear Matthew,

Sure, the raw data and/or spectrum can be added to the database. For

sample, the 1st derivative of the Fe foil was 7.112 keV. I can also

individual scans for the database, if needed. Is there any interest in

...

Case

On Mon, Jul 6, 2015 at 5:48 PM, Matthew Marcus mailto:mamarcus@lbl.gov> wrote:

Thanks! May I add it to the ALS 10.3.2 reference collection?

What is the standard of energy calibration? Is the Fe metal edge at 7110.75eV, 7112eV or what? mam

On 7/6/2015 7:11 AM, Case Van Genuchten wrote:

Dear Shaofeng,

I am attaching the averaged, raw data and Fe K-edge EXAFS spectrum (extracted using SixPack) of scorodite. The mineral was prepared following the

edge of this sample, too? I have that one as well. procedure outlined in Paktunc et al. (2008). The data were collected at

Stanford Synchrotron Radiation Lightsource in transmission mode with the sample housed in a liquid nitrogen cryostat. You can find additional

Here's our room-temperature Fe-edge spectrum of scorodite. We measured it mostly because we could, not because we really needed it--at the time we were interested in the As edge data as a possible end phase in a geochemical reactor. The sample and the Fe edge measurements aren't great and the reference channel disappears once absorption in the sample becomes significant (the energy axis was aligned as 7112 eV at the inflection point of an Fe foil). We also took 2D powder diffraction in transmission on the same tape-mounted sample, so if interested in verifying the purity of the mineral I am attaching the integrated pattern. We did not prepare the standard or follow up on these measurements, so use at your own risk :-). Best, Max. Assoc. Prof. Maxim Boyanov Bulgarian Academy of Sciences Institute of Chemical Engineering Sofia 1113, Bulgaria tel: +359(88)821-9637 this provide the As K- the details on

the preparation of the sample and data collection from the publication where the spectrum is reported and modeled (van Genuchten et al. 2014, Geochimica et Cosmochimica Acta).

...

Please let me know if you have any other questions about data

collection.

...

Best,

Case M. van Genuchten Environmental Geochemistry Laboratory Institute of Earth Surface Dynamics University of Lausanne, Lausanne, CH

On Mon, Jul 6, 2015 at 4:02 AM, Shaofeng Wang

mailto:wangshaofeng@iae.ac.cn mailto:wangshaofeng@iae.ac.cn>> wrote:

...

Dear all, Can anyone have Fe K edge exafs spectrum of scorodite share

a copy?

...

Thanks in advance. Shaofeng -------------------------------------- Shaofeng Wang, Ph.D of Geochemistry Environmental Molecular Science Group Institute of Applied Ecology, Chinese Academy of Sciences Shenyang, 110016, China wangshaofeng@iae.ac.cn mailto:wangshaofeng@iae.ac.cn

mailto:wangshaofeng@iae.ac.cn>

...

www.iae.cas.cn http://www.iae.cas.cn http://www.iae.cas.cn

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...

http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

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mailto:Ifeffit@millenia.cars.aps.anl.gov

...

http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

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mailto:Ifeffit@millenia.cars.aps.anl.gov

...

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Here are some spectra for hedenbergite, taken at BL 10.3.2 (see attached paper). The calibration is such that Fe foil is at 7110.75eV. The reason for all that ITFA stuff is that the XANES was done using a microbeam on 7 grains (4 verified by XRD) and the material has X-ray dichroism. Since it's monoclinic, the spectrum at any orientation is a sum of up to 4 independent coefficients. Thus, I used PCA and ITFA to extract 3 or 4, and averaged all 7 spots together to get an estimated powder average. Use at own risk. mam On 9/13/2015 4:25 PM, Valmor Roberto Mastelaro wrote:

Dear Collegues, I'm looking for the Fe K edge exafs/xanes spectrum of hedenbergite.

I am grateful if someone can provide me.

Thanks in advance.

Valmor

Prof. Valmor R. Mastelaro

Grupo Crescimento de Cristais e Materiais Cerâmicos Instituto de Física de São Carlos - USP São Carlos Tel: 55 16 3373-9828 E-mail alternativo: vmastelaro@gmail.com http://www.ifsc.usp.br/ccmc/

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