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).

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

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 spheres) :