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Phase Identifiers



Vitznau, 2 November 2002

Dear David, group members

Thank you for your reminder.

In 1995 when we started the PAULING FILE project (which contains data on 
crystal structures, powder patterns (measured and calculated), over 100 
different physical properties and phase diagrams) we introduced the idea 
'DISTINCT PHASES CONCEPT', as we wanted to have the possibility to link 
these 4 different group of data.
We introduced and used during the last 7 years the following 'Phase 
Identifier', covering non-organic ordered single phase materials:
i) Chemical System (alphabetically sorted), e.g. Al-Ge-Pb
ii) Structure Type (using the standardization program STIDY and the concept 
used in Gmelin's TYPIX HBs), e.g.  CsCl type,  Al4Ba type
iii) Pearson Symbol (using Pearson's definition, but replacing A, B, C by S 
(side-centered))
iv) Space group number
v) Formula + modification as unique name within a chemical system (to make 
it computer friendly we gave each combination within a chemical system a 
number)

For cases where the information i)-iv) is not known, we replaced it by a 
'*'. The most ambiguous item is v), but it was necessary to introduce it. 
There we use a standardized way to sort the chemical elements, and the most 
often occurring groups [SO4], .... (if wished I will e-mail you this list).

As a help for the PAULING FILE editors we have created an 'internal' 
DISTINCT PHASES TABLE', which contains the following information:
i)-v), and additional info like: Dm, Tm, color, common name, info about 
T/p- stability, info about chemical property, .....
I agree with you that the additional info are not good as 'Phase 
Identifier', but they helped us many times to add to an e.g. physical 
property entry the 'Phase Identifier'  (as very often the structure type is 
not mentioned, but they write e.g. a green cubic phase,....). With this 
described approach we were able to give to all entries a 'Phase 
Identifier'. At present the PAULING FILE contains already about 100,000 
structure/diffraction entries, about 65,000 physical property entries and 
about 20,000 phase diagrams, so our experience is already based on many 
practical examples.

Some comments to your item 6a-e)
a) Composition:   Too complex, but will always be the weakest point (see 
v))
b) Phase type: Very good
c) Crystal system: Pearson Symbol is better then c)+e), especially take sum 
of Wyckoff multiplicity (not taking occupancy into consideration)
d) Space group number: Very good
e) Atoms count in unit cell: See c)
e) CAS number: Is very bad, this has nothing to do with a phase. In PAULING 
FILE we have in average 15 publications dealing with the same phase. As 
unique document name I would recommend:CODEN, year, volume, (part), first 
page, last page  (part only given if no volume given).

Best wishes

Pierre


p.s.  I have attached a file with the chemical element (functional group) 
sorted used to formulate the unique formula (please install first the MPDS 
font to see the numbers as subscripts)

 

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