[sdpd] UPPW-4 solution - UPPW-5 problem

[Armel Le Bail <alb...@cristal.org>]

Hello,

Again a complete consensus for the solution of UPPW-4.
This time, three different users of CRYSFIRE provide their
comments (and TREOR, TOPAS, McMaille). See :
http://www.cristal.org/uppw/uppw4.html
The material is confirmed to be SSZ-35 related, monoclinic or
triclinic, needing further study to be sure. But certainly, it could
be indexed in 1995 too.

The UPPW-1 to 5 were more or less easy to index. But the
UPPW-5 could prove to be much more difficult :
http://www.cristal.org/uppw/uppw5.html

======================================================
UPPW-5 Problem
November 14, 2003

Very recent unindexed ICDD entry : 52-0231, delta-ZnP2O7.

Bad crystallized material, produced from an amorphous phase
during a thermal treatment.

No way to improve the crystallinity, but the formula appears well
established, so that one can rely on the chemical-formula-unit
equivalent volume Veq (= Vcell/Z) known for the other varieties :
120.6 and 119.1 A**3 for phases alpha and beta, and 136.0 A**3
for gamma-Zn2P2O7.

 From the original paper : "Attempts to index these data were
unsuccessful, due to the lack of resolution of the pattern."

But this was in 1998, and many new indexing software were
proposed since 1999...

Can your indexing software propose some probable cell(s) for
such a bad crystallized compounds ?

Data :

ICDD 52-0231
Delta-ZnP2O7
Wavelength : 1.5406
Ge mono
Reference : T. Bataille, P. Bénard-Rocherullé and D. Louër
J. Solid State Chem. 140 (1998) 62-70.
Standard used : fluorophlogopite
Comments : zinc phenylphosphonate hydrate was decomposed thermally
under flowing air at 430C. The resulting amorphous phase was
crystallized at 480C.
Measured density : 3.688 g.cm(**-3)
Mwt: 239.92

d(A)   Intensity
4.7223   2
4.5825  61
4.3730   7
4.0441 100
3.7489  47
3.4613  75
3.0451  17
2.8985   7
2.8034  25
2.7345  30
2.6852   8
2.4597  21
2.3836   7
2.3423  28
2.3003  13
2.2339   7
2.1835   2
2.1466   5
2.1080   5
2.0773   3
2.0493   6

If you wish to estimate the peak positions by yourself or if your
software needs for the raw powder pattern, this is possible this
time, thanks to Thierry Bataille who provided the data (the zipped
file contains a .dat for Fullprof (instrm=0) and .raw and .uxd
Bruker files (use the usual converting software if you need for
other formats).
http://www.cristal.org/uppw/uppw5.zip==========================================================

Good luck !

Results in one week, in principle.

Armel

PS - Send results to uppw...@cristal.org, not to the
mailing lists.








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