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
![](1500386-1.jpg)
![](1500386-2.jpg)
PCOD1500059 FD = 9.81 CIF
![](1500059-1.jpg)
PCOD1500497 FD = 9.89 CIF
![](1500497-1.jpg)
![](1500497-2.jpg)
PCOD1500459 FD = 9.92 CIF
PCOD1500120 FD = 9.96 CIF
![](1500120-1.jpg)
PCOD1500430 FD = 10.19 CIF
![](1500430-1.jpg)
PCOD1500279 FD = 10.42 CIF
![](1500279-1.jpg)
PCOD1500380 FD = 10.79 CIF
![](1500380-1.jpg)
PCOD1500249 FD = 10.97 CIF
![](1500249-1.jpg)
PCOD1500240 FD = 11.26 CIF
![](1500240-1.jpg)
PCOD1500379 FD = 11.40 CIF
![](1500379-1.jpg)
PCOD1500277 FD = 11.69 CIF
![](1500277-1.jpg)
PCOD1500575 FD = 11.75 CIF
![](1500575-1.jpg)
![](1500575-2.jpg)
PCOD1500332 FD = 11.88 CIF
![](1500332-1.jpg)
PCOD1500298 FD = 11.99 CIF
![](1500298-1.jpg)
PCOD1500456 FD = 12.13 CIF
![](1500456-1.jpg)
PCOD1500192 FD = 12.14 CIF
PCOD1500248 FD = 12.15 CIF
![](1500248-1.jpg)
PCOD1500145 FD = 12.18 CIF
![](1500145-1.jpg)
PCOD1500396 FD = 12.19 CIF
![](1500396-1.jpg)
PCOD1500283 FD = 12.37 CIF
![](1500283-1.jpg)
PCOD1500117 FD = 12.46 CIF
![](1500117-1.jpg)
PCOD1500481 FD = 12.46 CIF
![](1500481-1.jpg)
![](1500481-2.jpg)
PCOD1500472 FD = 12.48 CIF
PCOD1500725 FD = 12.52 CIF
![](1500725-1.jpg)
![](1500725-2.jpg)
PCOD1500473 FD = 12.52 CIF
PCOD1500387 FD = 12.54 CIF
![](1500387-1.jpg)
PCOD1500290 FD = 12.54 CIF
![](1500290-1.jpg)
PCOD1500289 FD = 12.72 CIF
![](1500289-1.jpg)
PCOD1500327 FD = 12.75 CIF
![](1500327-1.jpg)
PCOD1500675 FD = 12.77 CIF
![](1500575-1.jpg)
![](1500675-2.jpg)
PCOD1500124 FD = 12.81 CIF
![](1500124-1.jpg)
PCOD1500189 FD = 12.87 CIF
PCOD1500313 FD = 12.88 CIF
![](1500313-1.jpg)
PCOD1500108 FD = 12.94 CIF
![](1500108-1.jpg)
PCOD1500453 FD = 12.99 CIF
![](1500453-1.jpg)
PCOD1500202 FD = 13.03 CIF
PCOD1500239 FD = 13.04 CIF
![](1500239-1.jpg)
PCOD1500107 FD = 13.06 CIF
![](1500107-1.jpg)
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
![](1500308-1.jpg)
PCOD1500276 FD = 13.19 CIF
![](1500276-1.jpg)
PCOD1500460 FD = 13.20 CIF
PCOD1500389 FD = 13.25 CIF
![](1500389-1.jpg)
PCOD1500009 FD = 13.27 CIF
![](1500009-1.jpg)
PCOD1500315 FD = 13.32 CIF
![](1500315-1.jpg)
PCOD1500434 FD = 13.33 CIF
![](1500434-1.jpg)
PCOD1500293 FD = 13.37 CIF
![](1500293-1.jpg)
PCOD1500296 FD = 13.45 CIF
![](1500296-1.jpg)
PCOD1500005 FD = 13.45 CIF
![](1500005-1.jpg)
PCOD1500103 FD = 13.47 CIF
![](1500103-1.jpg)
PCOD1500614 FD = 13.57 CIF
![](1500614-1.jpg)
![](1500614-2.jpg)
PCOD1500377 FD = 13.58 CIF
![](1500377-1.jpg)
PCOD1500672 FD = 13.59 CIF
![](1500672-1.jpg)
![](1500672-2.jpg)
PCOD1500128 FD = 13.61 CIF
![](1500128-1.jpg)
PCOD1500462 FD = 13.66 CIF
PCOD1500106 FD = 13.66 CIF
![](1500106-1.jpg)
PCOD1500449 FD = 13.69 CIF
![](1500449-1.jpg)
PCOD1500471 FD = 13.71 CIF
PCOD1500627 FD = 13.75 CIF
![](1500627-1.jpg)
![](1500627-3.jpg)
PCOD1500198 FD = 13.75 CIF
PCOD1500563 FD = 13.78 CIF
![](1500563-1.jpg)
![](1500563-2.jpg)
PCOD1500087 FD = 13.79 CIF
![](1500087-1.jpg)
PCOD1500369 FD = 13.81 CIF
![](1500369-1.jpg)
PCOD1500465 FD = 13.85 CIF
PCOD1500505 FD = 13.87 CIF
![](1500505-1.jpg)
PCOD1500179 FD = 14.00 CIF
![](1500179-1.jpg)
PCOD1500482 FD = 14.00 CIF
![](1500482-1.jpg)
![](1500482-2.jpg)
PCOD1500284 FD = 14.02 CIF
![](1500284-1.jpg)
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
![](1500477.jpg)
PCOD1501423 FD = 28.79 CIF
More decorative ceramic plaques for bathrooms or swimming pools (BO3
triangles with O atoms not represented by red spheres) :
![](34-1.jpg)
![](34-2.jpg)
![](35-1.jpg)
![](35-2.jpg)
![](36-2.jpg)
![](37.jpg)
![](53-1.jpg)
![](53-2.jpg)
![](54.jpg)
![](55.jpg)
![](56-1.jpg)
![](56-2.jpg)
![](59-1.jpg)
![](59-2.jpg)
![](59-3.jpg)
![](60.jpg)
![](61.jpg)
![](62-1.jpg)