[sdpd] PCOD update with titanosilicates

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

Hi,

 >1000 hypothetical corner-sharing titanosilicates were added
into the PCOD, www.crystallography.net/pcod
(Predicted Crystallography Open Database)

93 models for the SiTiO5 (2-) formulation
179 for the Si2TiO7 (2-) formulation
174 for Si3TiO9 (2-)
Etc, etc

One example : the model PCOD2200207 with cell parameters
a = 7.22 A; b = 9.97 A; c =12.93, SG P212121 (Si3TiO9)
is known as K2TiSi3O9.H2O with cell parameters :
a = 7.1362 A; b = 9.9084 A; c =12.9414, SG P212121
(Eur. J. Solid State Inorg. Chem. 34, 1997, 381-390)
Not too bad if one considers that the model is built by the
GRINSP software without the potassium and water molecule...
Direct access to the files corresponding to that case by :
http://www.cristal.org/cod/pcod/result.php3?text1=PCOD2200207

A complete comparison of these hypothetical models with the
real ones has to be made...  This will need some time !

Best regards,

Armel

PS - Only the ~200 "best" models with R < 0.01 are provided
with CIF and VRML files, others are only available as CIFs.



 
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