See what you will probably never see in reality, thanks to the PCOD
Three-dimensional V2O5 models (not DFT-optimized)
as predicted by GRINSP
Construction of these V2O5 models (3D, 2D,
and 1D) described in 2005 and 2010 in
refs. [1 and 8] - VO5 square pyramids or/and trigonal
bipyramids interconnected exclusively by corner-sharing. Data from the
2009 (1319 models) PCOD updates.
Ordered by increasing FD (Framework Density) : largest tunnels and
biggest cavities first.
Not exhaustive list (more will be added during the next weeks, maybe,
and also, more can be obtained by running again GRINSP)...
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...
PCOD5001029 FD = 9.40 CIF
![](5001029-1.jpg)
PCOD5000785 FD = 9.79 CIF
PCOD5001169 FD = 9.82 CIF
![](5001169-1.jpg)
PCOD5001182 FD = 10.10 CIF
![](5001182-1.jpg)
PCOD5001180 FD = 10.31 CIF
![](5001180-1.jpg)
PCOD5001019 FD = 10.80 CIF
![](5001019-1.jpg)
PCOD5000489 FD = 11.05 CIF
![](5000489-1.jpg)
PCOD5000784 FD = 11.07 CIF
![](5000784-1.jpg)
PCOD5001175 FD = 11.07 CIF
![](5001175-1.jpg)
PCOD5000884 FD = 11.12 CIF
![](5000884-1.jpg)
PCOD5001010 FD = 11.17 CIF
![](5001010-1.jpg)
PCOD5000421 FD = 11.57 CIF
PCOD5000947 FD = 11.69 CIF
![](5000947-1.jpg)
PCOD5001063 FD = 11.86 CIF
![](5001063-1.jpg)
PCOD5001032 FD = 12.06 CIF
![](5001032-1.jpg)
PCOD5000068 FD = 11.08 CIF
![](5000068-1.jpg)
PCOD5001070 FD = 12.12 CIF
![](5001070-1.jpg)
PCOD5001018 FD = 12.16 CIF
![](5001018-1.jpg)
PCOD5000802 FD = 12.17 CIF
PCOD5001223 FD = 12.18 CIF
![](5001223-1.jpg)
PCOD5001004 FD = 12.19 CIF
![](5001004-1.jpg)
PCOD5001280 FD = 12.32 CIF
![](5001280-1.jpg)
PCOD5000657 FD = 12.51 CIF
![](5000657-1.jpg)
![](5000657-2.jpg)
PCOD5001042 FD = 12.52 CIF
![](5001042-1.jpg)
PCOD5001050 FD = 12.61 CIF
![](5001050-1.jpg)
PCOD5000794 FD = 12.64 CIF
PCOD5001130 FD = 12.65 CIF
![](5001130-1.jpg)
PCOD5000799 FD = 13.49 CIF
PCOD5000798 FD = 14.41 CIF
PCOD5000791 FD = 16.67 CIF