Re: 答复: Le bail and rietveld method

[Payzant, E. Andrew]

Probably the sample height has shifted due to thermal contraction. Not likely a 
zero shift.

Andrew



From: Peng, Jin 
Date: June 14, 2016 at 7:55:29 PM EDT
To: rietveld_l@ill.fr 
Subject: 答复: Le bail and rietveld method

Low temperature x-ray diffraction on Powdered single crystals was taken from 5 
to 80 degree with step size 0.02. The intensity of strongest peak is around 
1. Space group is Bb21m.

The zero shift is quite large for both methods refinements. In GSAS, it is 
around -30.

?件人: rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] 代表 Lucas 
Bonan Gomes
?送??: 2016年6月15日 0:47
收件人: rietveld_l@ill.fr
主?: Re: Le bail and rietveld method


Dear Jin,

Tell us about the parameters used in the analysis, such as step size.

Lucas Bonan Gomes.
Em 14/06/2016 13:32, Peng, Jin escreveu:
Dear Collegues:

I am recently working on the structure refinement of some inorganic single 
crystals. I got the structure parameters from two ways:

1.   Single crystal x-ray refinement;

2.   Low temperature x-ray diffraction on Powdered single crystals.
I refined the powder x-ray diffraction pattern with both rietveld method and Le 
bail method. However, the Le bail refinement result is consistent with single 
crystal x-ray while the rietveld show divergence. Both a, b, c are remarkably 
high than other two method. For example, c is 19.573 for single crystal xrd and 
19.576 for le bail method. While for rietveld, it is 19.62.

The powder x-ray pattern are taken from cuprate sample holder. I noticed that 
its peak position is around 0.15 degree lower (2theta) than the spectrum taken 
at glass sample holder.

Jin




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答复: Le bail and rietveld method

[Peng, Jin]

Low temperature x-ray diffraction on Powdered single crystals was taken from 5 
to 80 degree with step size 0.02. The intensity of strongest peak is around 
1. Space group is Bb21m.

The zero shift is quite large for both methods refinements. In GSAS, it is 
around -30.

发件人: rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] 代表 Lucas 
Bonan Gomes
发送时间: 2016年6月15日 0:47
收件人: rietveld_l@ill.fr
主题: Re: Le bail and rietveld method


Dear Jin,

Tell us about the parameters used in the analysis, such as step size.

Lucas Bonan Gomes.
Em 14/06/2016 13:32, Peng, Jin escreveu:
Dear Collegues:

I am recently working on the structure refinement of some inorganic single 
crystals. I got the structure parameters from two ways:

1.   Single crystal x-ray refinement;

2.   Low temperature x-ray diffraction on Powdered single crystals.
I refined the powder x-ray diffraction pattern with both rietveld method and Le 
bail method. However, the Le bail refinement result is consistent with single 
crystal x-ray while the rietveld show divergence. Both a, b, c are remarkably 
high than other two method. For example, c is 19.573 for single crystal xrd and 
19.576 for le bail method. While for rietveld, it is 19.62.

The powder x-ray pattern are taken from cuprate sample holder. I noticed that 
its peak position is around 0.15 degree lower (2theta) than the spectrum taken 
at glass sample holder.

Jin




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RE: atomic position

[Julian Richard Tolchard]

As a point of semantics, how exactly is copyright enforced with respect to the 
content of these databases? The crystal structures are in most cases published 
elsewhere, so there is no way that ICDD or ICSD can "own" them in any way. And 
even if claimed they did, can a crystal structure actually be copyrighted, as 
it is hardly a creative work?


jools



From: rietveld_l-requ...@ill.fr [rietveld_l-requ...@ill.fr] on behalf of Alan 
Hewat [alan.he...@neutronoptics.com]
Sent: 14 June 2016 11:06
To: Matteo Leoni
Cc: Rachid Abkar; rietveld_l@ill.fr
Subject: Re: atomic position

On 14 June 2016 at 10:16, Matteo Leoni 
>
 wrote:
However, please update your records. The PDF-4+ is not the PDF-2. The PDF-4+ 
... contains also most of the ICSD coordinates that have been however 
thoroughly checked in house, quality marked, cross referenced and corrected 
when needed.

Thank you for the correction :-) As I wrote, both databases are copyright, and 
since the ICSD is more complete (and probably less expensive) my advice to 
purchase that is still valid, though you can already find publications with 
Google. ICSD entries have also been "thoroughly checked in house, quality 
marked, cross referenced and corrected when needed."
__
   Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
 +33.476.98.41.68

http://www.NeutronOptics.com/hewat
__
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Re: Le bail and rietveld method

[Lucas Bonan Gomes]

Dear Jin,

Tell us about the parameters used in the analysis, such as step size.

Lucas Bonan Gomes.

Em 14/06/2016 13:32, Peng, Jin escreveu:


Dear Collegues:

I am recently working on the structure refinement of some inorganic 
single crystals. I got the structure parameters from two ways:


1.Single crystal x-ray refinement;

2.Low temperature x-ray diffraction on Powdered single crystals.

I refined the powder x-ray diffraction pattern with both rietveld 
method and Le bail method. However, the Le bail refinement result is 
consistent with single crystal x-ray while the rietveld show 
divergence. Both a, b, c are remarkably high than other two method. 
For example, c is 19.573 for single crystal xrd and 19.576 for le bail 
method. While for rietveld, it is 19.62.


The powder x-ray pattern are taken from cuprate sample holder. I 
noticed that its peak position is around 0.15 degree lower (2theta) 
than the spectrum taken at glass sample holder.


Jin



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Le bail and rietveld method

[Peng, Jin]

Dear Collegues:

I am recently working on the structure refinement of some inorganic single 
crystals. I got the structure parameters from two ways:

1.   Single crystal x-ray refinement;

2.   Low temperature x-ray diffraction on Powdered single crystals.
I refined the powder x-ray diffraction pattern with both rietveld method and Le 
bail method. However, the Le bail refinement result is consistent with single 
crystal x-ray while the rietveld show divergence. Both a, b, c are remarkably 
high than other two method. For example, c is 19.573 for single crystal xrd and 
19.576 for le bail method. While for rietveld, it is 19.62.

The powder x-ray pattern are taken from cuprate sample holder. I noticed that 
its peak position is around 0.15 degree lower (2theta) than the spectrum taken 
at glass sample holder.

Jin
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++

Re: atomic position

[Alan Hewat]

So far as I know (I may be wrong :-) ordered atomic positions for the two
requested compounds, with supposed formulae *Ba2TeO4 *and *Ba2TeO5*, have
not been determined. The closest I found were as I wrote: *"Sr Te O6 and Ba
Te O6
"
*and *"Sr Te O4
".
*I understand that unit cells and space groups have been assigned, but that
is not sufficient.

If I am wrong, and ordered structures with this stoichiometry have indeed
been determined, I hope people who have access to the databases will
confirm that these structures actually exist, to save Rachid time and
money. Otherwise it is not permitted to share or promote commercial
databases on the Rietveld list.

Alan.

On 14 June 2016 at 16:42, Miguel Delgado  wrote:

> Dear All,
>
> For more information about the PDF-4+, feel free to visit the following
> page: http://www.icdd.com/products/pdf4.htm
>
> Kind Regards,
>
> Miguel Delgado
>
> On 6/14/2016 4:16 AM, Matteo Leoni wrote:
>
> dear everybody,
>
> I think there is some misconception here.
>
> It is true that the PDF-4+ is a commercial database: this means that
> sharing the information taken from the database (as recently done here) is
> an explicit violation of copyrights of ICDD and the violator might be
> legally prosecuted. When you use the database you save the time needed to
> look through the literature for the same information, paying the rights to
> the original owner and checking for errors in transcription and, sometimes,
> interpretation. That's why (at least) you pay for it.
>
> However, please update your records. The PDF-4+ is not the PDF-2. The
> PDF-4+ is a materials database that contains the "old" PDF-2 information,
> but it contains also structural data for a large quantity of compounds as
> well as properties and experimental patterns for several compounds. It
> contains also most of the ICSD coordinates that have been however
> thoroughly checked in house, quality marked, cross referenced and corrected
> when needed.
>
> So if the material is inorganic and the structure is not in PDF-4+, it
> usually means the structure is either very doubtful, too new or not yet
> extracted from the literature.
> In this particular case, as the chemistry and the space group are known,
> it is also likely that the compounds are isostructural to others already
> described in the literature
>
> Just notice that there are free alternatives to the commercial databases
> (e.g. COD, RRUFF) that in some cases can provide useful information, but in
> all cases the copyright warning exists
>
> Matteo (Chair of the BoD of the ICDD)
>
>
> -
>
>   Prof. Matteo Leoni, PhD
>
>   DICAM - University of Trento
>   via Mesiano, 77
>   38123 Trento - Italy
>
>   Tel +39 0461 282416 Fax +39 0461 282672
>
>   e-mail: matteo.le...@unitn.it
>
> 
>
> 2016-06-14 9:04 GMT+02:00 Alan Hewat :
>
>> maybe they are in PDF4.
>>>
>>
>> PDF4 is a commercial database of d-spacings and unit cells derived from
>> them. It does not normally contain atomic positions, and not all structures
>> in PDF4 have been determined. ICSD does contain atomic positions if they
>> have been determined.
>>
>> Both PDF4 and ICSD are copyright and must not be posted to this mailing
>> list. As well, there is an explicit warning not to attach files to the
>> mailing list. Anyone who does so risks exclusion.
>>
>> There are other free databases that may contain the information you
>> require, but I doubt it. Try using Google Scholar to first determine if the
>> structures have been published. If not, you will have to determine them
>> yourself. It is not so difficult if you have good data and know the space
>> group and lattice dimensions.
>>
>> Alan
>> __
>> *   Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE *
>>  
>> +33.476.98.41.68
>> http://www.NeutronOptics.com/hewat
>> __
>>
>> ++
>> Please do NOT attach files to the whole list
>>  
>> Send commands to  eg: HELP as the subject with no body
>> text
>> The Rietveld_L list archive is on
>> http://www.mail-archive.com/rietveld_l@ill.fr/
>> ++
>>
>>
>>
>
>
> ++
> Please do NOT attach files to the whole list  
> 
> Send commands to   eg: HELP as 

Re: atomic position

[Miguel Delgado]

Dear All,

For more information about the PDF-4+, feel free to visit the following 
page: http://www.icdd.com/products/pdf4.htm


Kind Regards,

Miguel Delgado


On 6/14/2016 4:16 AM, Matteo Leoni wrote:

dear everybody,

I think there is some misconception here.

It is true that the PDF-4+ is a commercial database: this means that 
sharing the information taken from the database (as recently done 
here) is an explicit violation of copyrights of ICDD and the violator 
might be legally prosecuted. When you use the database you save the 
time needed to look through the literature for the same information, 
paying the rights to the original owner and checking for errors in 
transcription and, sometimes, interpretation. That's why (at least) 
you pay for it.


However, please update your records. The PDF-4+ is not the PDF-2. The 
PDF-4+ is a materials database that contains the "old" PDF-2 
information, but it contains also structural data for a large quantity 
of compounds as well as properties and experimental patterns for 
several compounds. It contains also most of the ICSD coordinates that 
have been however thoroughly checked in house, quality marked, cross 
referenced and corrected when needed.


So if the material is inorganic and the structure is not in PDF-4+, it 
usually means the structure is either very doubtful, too new or not 
yet extracted from the literature.
In this particular case, as the chemistry and the space group are 
known, it is also likely that the compounds are isostructural to 
others already described in the literature


Just notice that there are free alternatives to the commercial 
databases (e.g. COD, RRUFF) that in some cases can provide useful 
information, but in all cases the copyright warning exists


Matteo (Chair of the BoD of the ICDD)


-

  Prof. Matteo Leoni, PhD

  DICAM - University of Trento
  via Mesiano, 77
  38123 Trento - Italy

  Tel +39 0461 282416 Fax +39 0461 282672

  e-mail: matteo.le...@unitn.it 



2016-06-14 9:04 GMT+02:00 Alan Hewat >:


maybe they are in PDF4.


PDF4 is a commercial database of d-spacings and unit cells derived
from them. It does not normally contain atomic positions, and not
all structures in PDF4 have been determined. ICSD does contain
atomic positions if they have been determined.

Both PDF4 and ICSD are copyright and must not be posted to this
mailing list. As well, there is an explicit warning not to attach
files to the mailing list. Anyone who does so risks exclusion.

There are other free databases that may contain the information
you require, but I doubt it. Try using Google Scholar to first
determine if the structures have been published. If not, you will
have to determine them yourself. It is not so difficult if you
have good data and know the space group and lattice dimensions.

Alan
__
*   Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE *
 +33.476.98.41.68
http://www.NeutronOptics.com/hewat
__

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++

Re: atomic position

[Edward Laitila]

Try Pearson's Crystal database on CD he also has one published Pearson's
handbook of crystallographic data.

Regards,
Ed

On Mon, Jun 13, 2016 at 9:29 PM, Rachid Abkar 
wrote:

> I need please atomic position for both structure Ba2TeO4  space group
> pbcn(60)  and Ba2TeO5   Space Group: P41212 (92)  to usefor rietveld
> refinement. I have not found them maybe they are in PDF4.
>
> Regards
>
>
>
> * RACHID*
>
>
> ++
> Please do NOT attach files to the whole list  >
> Send commands to  eg: HELP as the subject with no body
> text
> The Rietveld_L list archive is on
> http://www.mail-archive.com/rietveld_l@ill.fr/
> ++
>
>
>


-- 
Dr. Edward A. Laitila
Engineer/Scientist
Michigan Technological University
Dept. of MSE
Room 628 M Building
(906) 369-2041
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++

Re: atomic position

[Alan Hewat]

On 14 June 2016 at 10:16, Matteo Leoni  wrote:

> However, please update your records. The PDF-4+ is not the PDF-2. The
> PDF-4+ ... contains also most of the ICSD coordinates that have been
> however thoroughly checked in house, quality marked, cross referenced and
> corrected when needed.


Thank you for the correction :-) As I wrote, both databases are copyright,
and since the ICSD is more complete (and probably less expensive) my advice
to purchase that is still valid, though you can already find publications
with Google. ICSD entries have also been "thoroughly checked in house,
quality marked, cross referenced and corrected when needed."
__
*   Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE *
 +33.476.98.41.68
http://www.NeutronOptics.com/hewat
__
++
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The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/
++

Re: atomic position

[Matteo Leoni]

dear everybody,

I think there is some misconception here.

It is true that the PDF-4+ is a commercial database: this means that
sharing the information taken from the database (as recently done here) is
an explicit violation of copyrights of ICDD and the violator might be
legally prosecuted. When you use the database you save the time needed to
look through the literature for the same information, paying the rights to
the original owner and checking for errors in transcription and, sometimes,
interpretation. That's why (at least) you pay for it.

However, please update your records. The PDF-4+ is not the PDF-2. The
PDF-4+ is a materials database that contains the "old" PDF-2 information,
but it contains also structural data for a large quantity of compounds as
well as properties and experimental patterns for several compounds. It
contains also most of the ICSD coordinates that have been however
thoroughly checked in house, quality marked, cross referenced and corrected
when needed.

So if the material is inorganic and the structure is not in PDF-4+, it
usually means the structure is either very doubtful, too new or not yet
extracted from the literature.
In this particular case, as the chemistry and the space group are known, it
is also likely that the compounds are isostructural to others already
described in the literature

Just notice that there are free alternatives to the commercial databases
(e.g. COD, RRUFF) that in some cases can provide useful information, but in
all cases the copyright warning exists

Matteo (Chair of the BoD of the ICDD)


-

  Prof. Matteo Leoni, PhD

  DICAM - University of Trento
  via Mesiano, 77
  38123 Trento - Italy

  Tel +39 0461 282416 Fax +39 0461 282672

  e-mail: matteo.le...@unitn.it



2016-06-14 9:04 GMT+02:00 Alan Hewat :

> maybe they are in PDF4.
>>
>
> PDF4 is a commercial database of d-spacings and unit cells derived from
> them. It does not normally contain atomic positions, and not all structures
> in PDF4 have been determined. ICSD does contain atomic positions if they
> have been determined.
>
> Both PDF4 and ICSD are copyright and must not be posted to this mailing
> list. As well, there is an explicit warning not to attach files to the
> mailing list. Anyone who does so risks exclusion.
>
> There are other free databases that may contain the information you
> require, but I doubt it. Try using Google Scholar to first determine if the
> structures have been published. If not, you will have to determine them
> yourself. It is not so difficult if you have good data and know the space
> group and lattice dimensions.
>
> Alan
> __
> *   Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE *
>  +33.476.98.41.68
> http://www.NeutronOptics.com/hewat
> __
>
> ++
> Please do NOT attach files to the whole list  >
> Send commands to  eg: HELP as the subject with no body
> text
> The Rietveld_L list archive is on
> http://www.mail-archive.com/rietveld_l@ill.fr/
> ++
>
>
>
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++

RE: atomic position

[davide levy]

Try to search here http://www.crystallography.net/cod/search.html

Davide 

 

From: rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] On Behalf Of 
Rachid Abkar
Sent: Tuesday, June 14, 2016 4:29 AM
To: Rietveld_l@ill.fr
Subject: atomic position

 

I need please atomic position for both structure Ba2TeO4  space group pbcn(60)  
and Ba2TeO5   Space Group: P41212 (92)  to usefor rietveld refinement. I 
have not found them maybe they are in PDF4.

 

Regards

 

 




 RACHID

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Re: atomic position

[Alan Hewat]

>
> maybe they are in PDF4.
>

PDF4 is a commercial database of d-spacings and unit cells derived from
them. It does not normally contain atomic positions, and not all structures
in PDF4 have been determined. ICSD does contain atomic positions if they
have been determined.

Both PDF4 and ICSD are copyright and must not be posted to this mailing
list. As well, there is an explicit warning not to attach files to the
mailing list. Anyone who does so risks exclusion.

There are other free databases that may contain the information you
require, but I doubt it. Try using Google Scholar to first determine if the
structures have been published. If not, you will have to determine them
yourself. It is not so difficult if you have good data and know the space
group and lattice dimensions.

Alan
__
*   Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE *
 +33.476.98.41.68
http://www.NeutronOptics.com/hewat
__
++
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++