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. 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...
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 - alb@cristal.org