PCOD update


2007 - version 2

58.500 structures added to the ~2500 entries of the PCOD version 1

These results were announced in the paper:
"Inorganic structure prediction with GRINSP."
A. Le Bail, J. Appl. Cryst. 38 (2005) 389-395.
(open access at the IUCr journals)
Two years of calculations were needed...

Note : Two-dimensionnal models were not removed in these 2007 series, many
of them are listed with the smallest framework densities (FD) (disconnected
sheets, with one doubtful cell parameter)
 

Tetrahedra series

Formulation : SiO2
4786 models with R < 0.015
Entries : PCOD3100001 to PCOD3104786
Lists sorted by R, by FD
Connectivity sequences

Formulation : known-SiO2
129 models corresponding to known zeotypes
Entries : PCOD3000201 to PCOD3000329
List sorted by FD

Mixte tetrahedra AlO4/SiO4
4230 models with R < 0.015
Entries : PCOD4400001 to PCOD4404230
Lists sorted by R, by FD
Connectivity sequences
Note : Al and Si are ordered

Mixte tetrahedra AlO4/PO4
4449 models with R < 0.015
Entries : PCOD3300001 to PCOD3304449
Lists sorted by R, by FD
Connectivity sequences
Note : Al and P are ordered

Mixte tetrahedra AlO4/SO4
3898 models with R < 0.015
Entries : PCOD4500001 to PCOD4503898
Lists sorted by R, by FD
Connectivity sequences
Note : Al and S are ordered
 
 
 
 

Square-based pyramids

Formulation : V2O5
1318 models with R < 0.015
Entries : PCOD5000001 to PCOD5001318
Lists sorted by R, by FD
Connectivity sequences
 
 
 

Octahedra series

Formulation : AlF3
33 models with R < 0.020
Entries : PCOD6000001 to PCOD6000033
Lists sorted by R, by FD
Connectivity sequences
Note : these new entries are to be added to the previous ones described in  the paper
"Hypothetical AlF3 crystal structures."
A. Le Bail & F. Calvayrac, J. Solid State Chem., 179 (2006) 3159-3166.

Formulation : FeF3
33 models with R < 0.020
Entries : PCOD6001001 to PCOD6001033
Lists sorted by R, by FD
Connectivity sequences

Formulation : GaF3
33 models with R < 0.020
Entries : PCOD6002001 to PCOD6002033
Lists sorted by R, by FD
Connectivity sequences

Formulation : CrF3
32 models with R < 0.020
Entries : PCOD6003001 to PCOD6003032
Lists sorted by R, by FD
Connectivity sequences

Mixte polyhedra AlF6/CaF6
24 models with R < 0.020
Entries : PCOD6010001 to PCOD6010024
Lists sorted by R, by FD
Connectivity sequences

Mixte polyhedra AlF6/NaF6
13 models with R < 0.020
Entries : PCOD6011001 to PCOD6011013
Lists sorted by R, by FD
Connectivity sequences
 
 
 
 

Octahedra-triangles series

Mixte polyhedra : AlO6/BO3
4138 models with R < 0.012
Entries : PCOD6100001 to PCOD6104138
Lists sorted by R, by FD
Connectivity sequences
 
 
 
 

Octahedra-tetrahedra series

Mixte polyhedra : TiO6/SiO4
1747 models with R < 0.020
Entries : PCOD3201001 to PCOD3202747
Lists sorted by R, by FD
Connectivity sequences
Note : this is the complete list of titanosilicates (previous entries 3200000-etc)
paper to be published in Z. Kristallogr., proceedings of EPDIC10.

Mixte polyhedra : TiO6/PO4
1621 models with R < 0.020
Entries : PCOD3230001 to PCOD3231621
Lists sorted by R, by FD
Connectivity sequences
Note : isotypical with the titanosilicates

Mixte polyhedra : TiO6/SO4
1502 models with R < 0.020
Entries : PCOD3241502 to PCOD3241502
Lists sorted by R, by FD
Connectivity sequences
Note : isotypical with the titanosilicates

Mixte polyhedra : GaO6/SiO4
1602 models with R < 0.020
Entries : PCOD6490001 to PCOD6491602
Lists sorted by R, by FD
Connectivity sequences
Note : isotypical with the titanosilicates

Mixte polyhedra : GaO6/PO4
1578 models with R < 0.020
Entries : PCOD3210001 to PCOD3211578
Lists sorted by R, by FD
Connectivity sequences
Note : isotypical with the titanosilicates

Mixte polyhedra : GaO6/SO4
1469 models with R < 0.020
Entries : PCOD6480001 to PCOD6481469
Lists sorted by R, by FD
Connectivity sequences
Note : isotypical with the titanosilicates

Mixte polyhedra : NbO6/SiO4
1662 models with R < 0.020
Entries : PCOD3220001 to PCOD3221662
Lists sorted by R, by FD
Connectivity sequences
Note : isotypical with the titanosilicates

Mixte polyhedra : NbO6/PO4
1534 models with R < 0.020
Entries : PCOD6470001 to PCOD6471534
Lists sorted by R, by FD
Connectivity sequences
Note : isotypical with the titanosilicates

Mixte polyhedra : NbO6/SO4
1302 models with R < 0.020
Entries : PCOD6460001 to PCOD6461302
Lists sorted by R, by FD
Connectivity sequences
Note : isotypical with the titanosilicates

Mixte polyhedra : VO6/SiO4
1680 models with R < 0.020
Entries : PCOD6400001 to PCOD6401680
Lists sorted by R, by FD
Connectivity sequences
Note : isotypical with the titanosilicates

Mixte polyhedra : VO6/PO4
1588 models with R < 0.020
Entries : PCOD6420001 to PCOD6421588
Lists sorted by R, by FD
Connectivity sequences
Note : isotypical with the titanosilicates

Mixte polyhedra : VO6/SO4
1441 models with R < 0.020
Entries : PCOD6410001 to PCOD6411441
Lists sorted by R, by FD
Connectivity sequences
Note : isotypical with the titanosilicates

Mixte polyhedra : ZrO6/SiO4
1615 models with R < 0.020
Entries : PCOD6450001 to PCOD6451615
Lists sorted by R, by FD
Connectivity sequences
Note : isotypical with the titanosilicates

Mixte polyhedra : ZrO6/PO4
1451 models with R < 0.020
Entries : PCOD6430001 to PCOD6431451
Lists sorted by R, by FD
Connectivity sequences
Note : isotypical with the titanosilicates

Mixte polyhedra : ZrO6/SO4
1226 models with R < 0.020
Entries : PCOD6440001 to PCOD6441226
Lists sorted by R, by FD
Connectivity sequences
Note : isotypical with the titanosilicates
 
 
 
 

Octahedra-square-based pyramids series

Mixte polyhedra : TiO6/VO5
1328 models with R < 0.020
Entries : PCOD4300001 to PCOD4301328
Lists sorted by R, by FD
Connectivity sequences
In that series can be found some oxygen-deficient perovskites.

Mixte polyhedra : VO6/VO5
1315 models with R < 0.020
Entries : PCOD5600001 to PCOD5601315
Lists sorted by R, by FD
Connectivity sequences
Note : isotypical with the TiO6/VO5 series above
 
 
 
 

Square-based pyramids - tetrahedra series

Mixte polyhedra : VO5/PO4
2394 models with R < 0.015
Entries : PCOD4000001 to PCOD4002394
Lists sorted by R, by FD
Connectivity sequences

Mixte polyhedra : VO5/SiO4
2424 models with R < 0.015
Entries : PCOD4010001 to PCOD4012424
Lists sorted by R, by FD
Connectivity sequences
Note : isotypical with the VO5/PO4

Mixte polyhedra : VO5/SO4
2364 models with R < 0.015
Entries : PCOD4020001 to PCOD4022364
Lists sorted by R, by FD
Connectivity sequences
Note : isotypical with the VO5/PO4

Mixte polyhedra : TiO5/SiO4
2541 models with R < 0.015
Entries : PCOD5400001 to PCOD5402541
Lists sorted by R, by FD
Connectivity sequences
Note : isotypical with the VO5/PO4