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. 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...
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 - alb@cristal.org