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

One-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 VO5 trigonal bi-pyramids) 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...

PCOD1532578   V2B16O29   CIF

PCOD1532902   VB5O10   CIF

PCOD1533223   VB7O13   CIF  

PCOD1533226    V2B12O23   CIF

PCOD1533233   V2B12O23   CIF

PCOD1532851   VB11O19   CIF

PCOD1530639   VB5O10   CIF

PCOD1534204   V6B16O39   CIF

PCOD1533768   VBO4   CIF

PCOD1531811   VB3O7   CIF

PCOD1531804   VBO4   CIF

PCOD1531780   V3B7O18   CIF

PCOD1531789   V3B7O18   CIF 

PCOD1532852   VB15O25   CIF

PCOD1534230   V2B4O11   CIF

PCOD1533251   VB5O10   CIF

PCOD1533240   V2B8O17   CIF

PCOD1530626   VB5O10   CIF

PCOD153705   V3B31O54   CIF

PCOD1531374   VB3O7   CIF

PCOD1530304   VB3O7   CIF

PCOD1532720   V2B4O11   CIF

PCOD1533244   V2B12O23   CIF

PCOD1533246   V2B16O29   CIF

PCOD1532390   V2B12O23   CIF

PCOD1532854   VB11O19   CIF

PCOD1532908   VB7O13   CIF

PCOD1534200   V2B4O11   CIF

PCOD1533772   V2B12O23   CIF

PCOD1531907   V3B13O27   CIF

PCOD1534494   V2B4O11   CIF

PCOD1530069   VB3O7   CIF

PCOD1531225   VB3O7   CIF

PCOD1532158   V2B16O29   CIF

PCOD1530698   V3B25O45   CIF

PCOD1530706   V3B19O36   CIF

PCOD1534139   VB3O7   CIF

PCOD1534153   V2B24O41   CIF

PCOD1532294   V6B20O45   CIF

PCOD1533907   VB3O7   CIF

PCOD1532403   V2B12O23   CIF

PCOD1533818   VB19O31   CIF

© Armel Le Bail - 2018  -