Three-dimensional SiO2 models (not DFT-optimized) with lowest framework density (FD) as predicted by GRINSP
See what you will probably never see in reality, thanks to the PCOD...
Three-dimensional SiO2 models (not DFT-optimized) with lowest
framework density (FD) as predicted by GRINSP
(Selected among 11695 CIF including 3D, 2D
and 1D SiO2 models)
Not exhaustive list, run again GRINSP and you will find more...
References for these 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...
BUT... Many of these predictions will never be confirmed, guys are
working hard on screening out unfeasible hypothetical zeolites :
a- Screening out unfeasible hypothetical zeolite structures via the
closest non-adjacent O...O pair - Junran Lu, Lin Li, Hongxiao Cao, Yi Li
and Jihong Yu - Phys. Chem. Chem. Phys., 2017, 19, 1276-1280. DOI:
b- Predicting New Zeolites: A Combination of Thermodynamic and Kinetic
Factors - Ekaterina D. Kuznetsova,, Olga A. Blatova, and Vladislav A.
Blatov - Chem. Mater. 2018 - DOI:10.1021/acs.chemmater.8b00905
PCOD2130001 FD = 7.59 CIF
That model was proposed by GRINSP when trying to solve the structure of
ITQ-37 in 2007 - but as shown
later, ITQ-37 presents an interrupted 4-connected net, so that it
was impossible to obtain it by using GRINSP...
PCOD3101110 FD = 9.48 CIF
PCOD3101817 FD = 10.19 CIF
PCOD3101685 FD = 10.23 CIF
PCOD3001605 FD = 10.54 CIF
PCOD3000006 FD = 10.61 CIF
PCOD3011029 FD = 10.82 CIF
PCOD3002292 FD = 11.24 CIF
PCOD3007568 FD = 11.45 CIF
PCOD3002306 FD = 11.56 CIF
PCOD3000975 FD = 11.57 CIF
PCOD3002460 FD = 11.72 CIF
PCOD3006638 FD = 12.03 CIF
PCOD3007208 FD = 13.30 CIF
PCOD3010970 FD = 16.59 CIF