See what you will probably never see in reality, thanks to the PCOD

Zero-dimensional borovanadate B2O3 / V2O5 models (not DFT-optimized) as predicted by GRINSP

Construction of these models (3D, 2D, 1D and 0D) described in 2005 and 2010 in refs. [1 and 8] - BO3 triangles and VO5 square pyramids (or/and trigonal bipyramids) interconnected exclusively by corner-sharing. Data from the 2009 (4873 models) PCOD update.

Not exhaustive list (more will be added during the next weeks, maybe)...

CS = Coordination Sequence - FD = Framework Density - same definitions as for zeolites

References for these GRINSP predictions :

1- Inorganic structure prediction with GRINSP. A. Le Bail, J. Appl. Cryst. 38 (2005) 389-395.
2- Predicted corner-sharing titanium silicates. A. Le Bail, Z. Kristallogr., Suppl. 26 (2007) 203-208.
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).
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...

PCOD1533783   VB5O10   CIF

PCOD1530371   VB3O7   CIF

PCOD1531728   V3B19O36   CIF

PCOD1530820   V3B25O45   CIF

PCOD1530822   V2B4O11   CIF

PCOD1534723   V3B19O36   CIF

PCOD1531742   V3B25O45   CIF

PCOD1530609   VB7O13   CIF

PCOD1533627   VB7O13   CIF

PCOD1531724   V3B19O36   CIF

PCOD1531709   V3B19O36   CIF

PCOD1530696   VB7O13   CIF

PCOD1532712   VB7O13   CIF

PCOD1532707   VB3O7   CIF

PCOD1531957   VB5O10   CIF

PCOD1534058   V2B12O23   CIF

PCOD1533909   V2B24O41   CIF

PCOD1531802   V3B37O63   CIF

PCOD1530373   V2B32O53   CIF

PCOD1534253   V2B24O41   CIF

PCOD1534061   V2B20O35   CIF

PCOD1534312   V2B16O29   CIF

PCOD1534156   V6B20O45   CIF

PCOD1533623   VB5O10   CIF

PCOD1532438   V2B4O11   CIF

PCOD1534563   VBO4   CIF

PCOD1534319   V10B32O73   CIF

PCOD1534552   V2B24O41   CIF

PCOD1533987   VB5O10   CIF

PCOD1534331   V2B8O17   CIF

PCOD1534521   V2B12O23   CIF

PCOD1534381   V2B16O29   CIF

PCOD1534372   V2B20O35   CIF

PCOD1534197   VB3O7   CIF

PCOD1530865   VB5O10   CIF

PCOD1532330   V24B56O144   CIF

PCOD1532367   V3B17O33   CIF

PCOD1532366   V2B8O17   CIF

© Armel Le Bail - 2018  -