- January 2013 : Two papers attempting to
explain why, among those millions of hypothetical zeolites, only a few
have real chances to occur.
1- "The Zeolite Conundrum: Why Are There so Many Hypothetical
Zeolites and so Few bserved? A Possible Answer from the Zeolite-Type
Frameworks Perceived As Packings of Tiles." in Chemistry of
2- "Criteria for Zeolite Frameworks Realizable for Target Synthesis" http://onlinelibrary.wiley.com/doi/10.1002/anie.201206340/full
- March 2012 : First citation of PCOD as
containing a structure type which is encountered after its prediction.
PCOD entry 3102887 (SiO2) corresponding to a new phophorus (V)
oxonitride polymorph delta-PON.
link to a thesis : http://d-nb.info/1026653509/34#page=92
Paper : Title : An Unprecedented AB(2) Tetrahedra Network Structure Type
in a High-Pressure Phase of Phosphorus Oxonitride (PON)
Author(s): Baumann, Dominik; Sedlmaier, Stefan J.; Schnick, Wolfgang
Source: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION Volume: 51 Issue: 19
- August 2010 : Paper
published about databases of virtual
inorganic crystal structures in a PCCP
thematic issue (solid state and cluster structure prediction). Ref: A. Le Bail, Phys. Chem. Chem. Phys. 12 (2010)
- August 2009 : paper published about COD and
PCOD. Ref : S.
Grazulis et al., J. Appl. Cryst. 42, 2009, 726-729.
- October 2009 : PCOD and P2D2 update (see the complete list) with inorganic compounds (silicates, phosphates,
sulfates of Al, Ti, V, Ga, Nb, Zr, zeolites, fluorides, etc) predicted -
or enumerated - mainly by ZEFSA II (898.707 SiO2 entries) or by
GRINSP (163.520 entries), or by
- June 2008 : Paper published about the
P2D2: A. Le Bail, Powder Diffraction 23 (2008) S5-S12.
- March 2008 : P2D2 update (Predicted Powder
More than 100,000 entries.
Running with EVA (Bruker)
- March 2008 : Massive PCOD update
More than 40,000 entries added.
More than 100,000 total in PCOD.
- March 2008 :
J. Appl. Cryst. (2008). 41,
A cyberenvironment for crystallography and materials science and an
integrated user interface to the Crystallography Open Database and
Predicted Crystallography Open Database, J. R. Fennick, J. B. Keith, R.
H. Leonard, T. N. Truong and J. P. Lewis
- February 2007 : Creation of the P2D2 ; Predicted Powder
61015 entries - search-match possible with the EVA Bruker software
- February 2007 : Massive PCOD update
58500 entries added.
61132 total in PCOD.
- April 2006 : PCOD update with new models
for AlF3, FeF3, CrF3.
- February 2006 : PCOD update with >
1000 titanosilicates. The first 207 with R < 0.01 are provided with
.cif, .wrl, .dat, .xtl files (entries PCOD2200001 to PCOD2200207), those
with 0.01 < R < 0.02 are provided with CIFs only (entries
PCOD3200001 to PCOD3200884). The total number of entries in PCOD
is now > 2600.
- December 2005 : PCOD update with the 50 titanosilicate best models from GRINSP - much more models will follow.
- November 2005 : PCOD update with
Acta Crystallographica B61 (2005) 263-279.
Hypothetical binodal zeolitic frameworks,
A. Simperler, M. D. Foster, O. Delgado Friedrichs,
R. G. Bell, F. A. Almeida Paz and J. Klinowski
- April 2005 adding much more zeolites,
AlF3, etc (now ~1500 entries).
- January 2004 : added ~200 new entries in
B2O3, AlF3, BxSiyOz,
BxReyOz and SixReyOz,
predicted - or enumerated - by GRINSP with R(DLS)< 0.01
- December 2003 : a subset of the COD is created : PCOD (Predicted
Crystallography Open Database). This is an attempt to gather all these
theoretical crystal structures which will very probably soon exceed in
number the really observed ones.
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