Re: atomic position

[Armel Le Bail]

You might like to add it to COD :-)


Sure.
Let me a few days to add the 50 crystal structures lacking in the
Crystallography Open Database. There is some opposition in the world
to attain this target and not a lot of help from the crystallographers
themselves (one should ask why :-().

Armel

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Re: atomic position

[Alan Hewat]

>
> About Ba2TeO5, it is said that it is isomorphous with Ba2WO5 and Sr2WO5.
> Ba2WO5 belongs to the K2VO2F3 structure type...
>

 > BTW Armel, Ba2WO5 itself has been determined according to Google:

A more accessible and interesting reference is for the isomorphous Ba2ReO5:
"An investigation of the low oxidation state chemistry of rhenium in the Ba
O - Re - Re2 O7 phase diagram".
*Cheetham, A.K.;Thomas, D.M. (1987) Journal of Solid State Chemistry (1987)
71, 61-69
*

Whether or not these Pnma structures are indeed isomorphous with the
supposed P41212 structure of Ba2TeO5 is open. I assume that the information
on Ba2TeO5 comes from the PDF and is based on x-ray powder diffraction
indexing. If so, that's not a very reliable source for the stoichiometry of
heavy metal oxides. The structure of Ba2ReO5 was determined by neutron
powder diffraction.

But if we speculate as well for the other unknown, pbcn (60) Ba2TeO4, it
could be isomorphous with pnma (62) Ba2 (Cr,Si,Co) O4 and if so a neutron
structure is again available:
"Crystal structures and magnetic properties of (CrO4)(4-) containing
oxides: Sr2CrO4 ,Ba2CrO4 ,Ba3CrO5".
*Liu, G.;Greedan, J.E.;Gong, W. (1993) Journal of Solid State Chemistry
105, 78-91
*

Whether or not any of this is useful to Rachid is doubtful. It would be
best for him to try to prepare a sample without impurity phases. The
chemistry of mixed valence heavy metal oxides is difficult enough, even
with neutron diffraction let alone x-ray powder diffraction, without having
poorly characterised impurity phases to contend with.

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

[Alan Hewat]

>
> About Ba2TeO5, it is said that it is isomorphous with Ba2WO5 and Sr2WO5.
>
> Good work Armel. Yes, sharing of open databases is encouraged :-) But
> please don't attach files.
>
> BTW Armel, Ba2WO5 itself has been determined according to Google:
https://inis.iaea.org/search/searchsinglerecord.aspx?recordsFor=SingleRecord&RN=17058181

You might like to add it to COD :-)

Alan.
__
*   Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE *
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http://www.NeutronOptics.com/hewat
__
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RE: atomic position

[Alan Hewat]

Good work Armel. Yes, sharing of open databases is encouraged :-) But
please don't attach files.

Alan
_
  From my mobile telephone
 Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
 +33.476.98.41.68
  http://www.NeutronOptics.com/hewat
_
On 15 Jun 2016 15:57, "xtal"  wrote:

> At 17:21 14/06/2016 +0200, you wrote:
>
> 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:Â *"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.
>
>
> Hi Alan,
>
> If I understand well, sharing or promoting open databases is permitted on
> the Rietveld list...
>
> About Ba2TeO5, it is said that it is isomorphous with Ba2WO5 and Sr2WO5.
> Ba2WO5 belongs to the K2VO2F3 structure type which is described in an
> Acta Cryst B issue and available as an entry in the Crystallography Open
> Database :
> http://www.crystallography.net/cod/2020524.html
>
> It is orthorhombic pseudo-tetragonal with 2b~c
> Ba2TeO5 was originally indexed as tetragonal or possibly orthorhombic.
>
> So, here are very probably starting atomic positions for Ba2TeO5 ;-)
>
> Best,
> Armel
>



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

[xtal]

At 17:21 14/06/2016 +0200, you wrote:
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:Â 
"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.


Hi Alan,

If I understand well, sharing or promoting open databases is permitted on
the Rietveld list...

About Ba2TeO5, it is said that it is isomorphous with Ba2WO5 and Sr2WO5.
Ba2WO5 belongs to the K2VO2F3 structure type which is described in an
Acta Cryst B issue and available as an entry in the Crystallography Open
Database :
http://www.crystallography.net/cod/2020524.html

It is orthorhombic pseudo-tetragonal with 2b~c
Ba2TeO5 was originally indexed as tetragonal or possibly orthorhombic.

So, here are very probably starting atomic positions for Ba2TeO5 ;-)

Best,
Armel
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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: 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 the subject 
> with no body text
> The Rietveld_L list archive is on 
> http://www.mail-archive.com/rietveld_l@ill.fr/
> ++
>
>
>
>
> ++

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&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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++

atomic position

[Rachid Abkar]

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 for alumina

[Jose.M.Amigo]

Dear Riza:

I think you have not a crystallographic problem; it is a chemical 
problem. Perhaps you must revise your chemical syntesis. It seems to 
me you get some impurity phase probably with alumina.

Good luck. Yours sincerely,
Jose M. Amigo
University of Valencia
Department of Geology
46100 - Burjassot, SPAIN  

> Dear Colleagues,
> 
> I have been doing some research on alumina, especially beta-
alumina. Can
> anyone give me some information about these crystallography 
properties
> such as atomic position and cell parameters? Every time I do some
> refinement I always get this kind of problems, lack of information 
about
> crystallography properties. Does anyone can suggest me where I can 
find
> this information? Especially on Internet, recently I used ICSD, 
anyone
> know another resources?
> 
> Riza Iskandar
> Research Center for Materials Science
> University of Indonesia
> 
> 
> 
> 
> 

Re: Atomic position for alumina

[Hewat Alan]

>From ICSD:
Acta Cryst. (1997). B53, 631-638[DOI 10.1107/S0108768197006629]
Li+/Na+ [beta]-Alumina: A Combined Single-Crystal Neutron and X-ray
Diffraction Study
K. Edström, T. Gustafsson, J. O. Thomas and G. C. Farrington

Or try typing "structure of beta-alumina" into http://www.google.com/ :-)

Alan.

> I have been doing some research on alumina, especially beta-alumina. Can
> anyone give me some information about these crystallography properties
> such as atomic position and cell parameters? Every time I do some
> refinement I always get this kind of problems, lack of information about
> crystallography properties. Does anyone can suggest me where I can find
> this information? Especially on Internet, recently I used ICSD, anyone
> know another resources?

Atomic position for alumina

[Riza Iskandar]

Dear Colleagues,

I have been doing some research on alumina, especially beta-alumina. Can
anyone give me some information about these crystallography properties
such as atomic position and cell parameters? Every time I do some
refinement I always get this kind of problems, lack of information about
crystallography properties. Does anyone can suggest me where I can find
this information? Especially on Internet, recently I used ICSD, anyone
know another resources?

Riza Iskandar
Research Center for Materials Science
University of Indonesia

monoclinic Y2O3 atomic position

[Qi Zeming]

Hi, everyone:

   Could somebody tell  me the atomic
positions of monoclinic Y2O3? 

Thanks  in advance.

Zm QI

Gadolinium oxide(Gd2O3) atomic position

[ZM Qi]

Hi, everyone:

   Could somebody tell  me the crystallographic information (atomic
positions,  lattice parameters and etc) of Gd2O3 and the reference papers
about it?
Thanks  in advance.

Zm QI

Re: atomic position of Fe7Pr

[Patrick Weisbecker]

Hello,

Informations from the Pearson's handbook:

Fe7Pr R-3m  a=8.582   c=12.462
Fe1 6c0   00.103occ 0.66
Fe2 9d0.5 00.5  occ 1.0
Fe3 18f   0.297   00occ 1.0
Fe4 18f   0.164   0.8360.494occ 1.0
Pr1  3a   0   00occ 0.33
Pr2  6c   0   00.340occ 1.0


Patrick.

atomic position of Fe7Pr

[sasaki]

Dear members of the Rietveld method
    I am looking for who has 
crystallographic information (atomic positions, S.G. , lattice parameters and 
etc) of Fe7Pr.
    Many thanks in advance and I will look 
forward to get it.    
    Sasaki
**Dr. José Marcos 
SasakiUniversidade Federal do Ceará - UFCDepartamento de 
FísicaLaboratório de Raios-XCampus do PiciCaixa Postal 
603060455-760Fortaleza - CE - BrazilPhone: +55(85)288-9917Fax: 
+55(85)287-4138E-Mail: [EMAIL PROTECTED]http://www.fisica.ufc.br/raiosx/LBRX.html***