See what you will probably never see in reality, thanks to the PCOD

Three-dimensional B2O3 models (not DFT-optimized) as predicted by GRINSP

Construction of these B2O3 models (3D, 2D, 1D and 0D) described in 2005 and 2010 in refs. [1 and 8] - BO3 triangles interconnected exclusively by corner-sharing. See other works in a 2012 paper (close to 20 models) and in a 2016 thesis. Data from the 2009 (766 models) and 2010 (5118 models) PCOD updates. Ordered by increasing FD (Framework Density) : larger tunnels and biggest cavities.

Not exhaustive list (more will be added during the next weeks, maybe)...

References for these GRINSP predictions :

1- Inorganic structure prediction with GRINSP. A. Le Bail, J. Appl. Cryst. 38 (2005) 389-395.   http://journals.iucr.org/j/issues/2005/02/00/cg5019/
2- Predicted corner-sharing titanium silicates. A. Le Bail, Z. Kristallogr., Suppl. 26 (2007) 203-208. https://www.researchgate.net/publication/228093494_Predicted_corner-sharing_titanium_silicates
3- Powerpoint file : Contribution to the "Gordon Conference Style" Workshop : Global Optimisation Techniques Applied to the Prediction of Structures, 5-7 July 2006, University College London (.ppt or zipped)
4- Advances in structure prediction of inorganic compounds. A. Le Bail, Report of 2nd Algerian Crystallography Congress, Algérie (2005).  http://arxiv.org/abs/cond-mat/0606025
5- Hypothetical AlF3 crystal structures, A. Le Bail, F. Calvayrac, J. Solid State Chem., 179 (2006) 3159-3166.
6- Inorganic structure prediction: too much and not enough, A. Le Bail, Solid State Phenomena 130 (2007) 1-6.
7- Frontiers between crystal structure prediction and determination by powder diffractometry, A. Le Bail, Powder Diffraction, S23 (2008) S5-S12.
8- Databases of virtual inorganic crystal structures and their applications, A. Le Bail, Phys. Chem. Chem. Phys. 12 (2010) 8521-8530. DOI: 10.1039/c003907c
Etc - search by yourself after all...

The following shows that GRINSP may be used for the automatic building of decorative ceramic plaques for bathrooms or swimming pools ;-).

PCOD1500386   FD = 9.30   CIF


PCOD1500059   FD = 9.81   CIF

PCOD1500497   FD = 9.89   CIF



PCOD1500459   FD = 9.92   CIF

PCOD1500120   FD = 9.96   CIF

PCOD1500430   FD = 10.19   CIF


PCOD1500279   FD = 10.42   CIF

PCOD1500380   FD = 10.79   CIF

PCOD1500249   FD = 10.97   CIF

PCOD1500240   FD = 11.26   CIF

PCOD1500379   FD = 11.40   CIF

PCOD1500277   FD = 11.69   CIF

PCOD1500575   FD = 11.75   CIF

PCOD1500332   FD = 11.88   CIF


PCOD1500298   FD = 11.99   CIF

PCOD1500456   FD = 12.13   CIF

PCOD1500192   FD = 12.14   CIF

PCOD1500248   FD = 12.15   CIF

PCOD1500145   FD = 12.18   CIF

PCOD1500396   FD = 12.19   CIF

PCOD1500283   FD = 12.37   CIF

PCOD1500117   FD = 12.46   CIF

PCOD1500481   FD = 12.46   CIF

PCOD1500472   FD = 12.48   CIF

PCOD1500725   FD = 12.52   CIF


PCOD1500473   FD = 12.52   CIF


PCOD1500387   FD = 12.54   CIF

PCOD1500290   FD = 12.54   CIF

PCOD1500289   FD = 12.72   CIF

PCOD1500327   FD = 12.75   CIF


PCOD1500675   FD = 12.77   CIF

PCOD1500124   FD = 12.81   CIF

PCOD1500189   FD = 12.87   CIF


PCOD1500313   FD = 12.88   CIF


PCOD1500108   FD = 12.94   CIF


PCOD1500453   FD = 12.99   CIF

PCOD1500202   FD = 13.03   CIF

PCOD1500239   FD = 13.04   CIF

PCOD1500107   FD = 13.06   CIF

PCOD1500181   FD = 13.09   CIF

PCOD1500467   FD = 13.10   CIF  This one looks to be the same as 15000181 but with a x 2 and F432 instead of P23 - the coordination sequence (CS) is used for differentiation of the models. The CS estimation in GRINSP is sometimes (rarely) deficient. There was a slight difference found, probably in error.

PCOD1500308   FD = 13.18   CIF

PCOD1500276   FD = 13.19   CIF

PCOD1500460   FD = 13.20   CIF

PCOD1500389   FD = 13.25   CIF

PCOD1500009   FD = 13.27   CIF

PCOD1500315   FD = 13.32   CIF

PCOD1500434   FD = 13.33   CIF

PCOD1500293   FD = 13.37   CIF

PCOD1500296   FD = 13.45   CIF

PCOD1500005   FD = 13.45   CIF

PCOD1500103   FD = 13.47   CIF

PCOD1500614   FD = 13.57   CIF

PCOD1500377   FD = 13.58   CIF


PCOD1500672   FD = 13.59   CIF

PCOD1500128   FD = 13.61   CIF

PCOD1500462   FD = 13.66   CIF

PCOD1500106   FD = 13.66   CIF

PCOD1500449   FD = 13.69   CIF

PCOD1500471   FD = 13.71   CIF

PCOD1500627   FD = 13.75   CIF

PCOD1500198   FD = 13.75   CIF

PCOD1500563   FD = 13.78   CIF

PCOD1500087   FD = 13.79   CIF

PCOD1500369   FD = 13.81   CIF

PCOD1500465   FD = 13.85   CIF

PCOD1500505   FD = 13.87   CIF

PCOD1500179   FD = 14.00   CIF


PCOD1500482   FD = 14.00   CIF

PCOD1500284   FD = 14.02   CIF





Or a few among many (thousands...) having larger FD (smaller tunnels or cavities) :


PCOD1500196   FD = 14.21   CIF

PCOD1500209   FD = 14.73   CIF

PCOD1500203   FD = 14.78   CIF

PCOD1500190   FD = 15.29   CIF


PCOD1500476   FD  =  15.45   CIF

PCOD1500474   FD = 15.50   CIF

PCOD1500208   FD = 15.51   CIF

PCOD1500183   FD = 15.82   CIF



PCOD1500477   FD = 19.95   CIF


PCOD1501423   FD = 28.79   CIF


More decorative ceramic plaques for bathrooms or swimming pools (BO3 triangles with O atoms not represented by red spheres) :