- 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 Materials.
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
Pages: 4707-4709
DOI: 10.1002/anie.201200811
- 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) 8521-8530.
- 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 other programs.
- June 2008 : Paper published about the P2D2: A.
Le Bail, Powder Diffraction 23 (2008) S5-S12.
- March 2008 : P2D2 update
(Predicted Powder Diffraction Database)
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, 471-475
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 Diffraction Database
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 zeolites
from
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 the
PCOD
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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