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
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:
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) :