See what you will probably never see in reality, thanks to
the PCOD
Three-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)...
Listed accorded to increasing FD (Framework density) - same definition 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...
PCOD1530722 V7B3O22
FD = 9.66 CIF
PCOD1530815 V4B18O37
FD = 9.77 CIF
PCOD1531628 V2B8O17
FD = 9.87 CIF
PCOD1534330 V10B4O31
FD = 9.99 CIF
PCOD1532426 V8B2O23
FD = 10.35 CIF
PCOD1530805 V4B2O13
FD = 10.36 CIF
PCOD1530719 V2B4O11
FD = 10.50 CIF
PCOD1530620 V4B2O13
FD = 10.55 CIF
PCOD1532368 VBO4 FD =
10.61 CIF
PCOD1531463 VB3O7 FD =
10.68 CIF
PCOD1530420 V6B8O27
FD = 10.91 CIF
PCOD1534579 V4B2O13
FD = 11.01 CIF
PCOD1531774 V6B4O21
FD = 11.08 CIF
PCOD1531493 V2B8O17
FD = 11.10 CIF
PCOD1530355 V2B12O23
FD = 11.25 CIF
PCOD1530942 V8B2O23
FD = 11.41 CIF
PCOD1531688 V2B12O23
FD = 11.46 CIF
PCOD1531654 VBO4 FD =
11.51 CIF
PCOD1531760 V2B16O29
FD = 11.52 CIF
PCOD1534686 V2B4O11
FD = 11.54 CIF
PCOD1532301 VBO4 FD =
11.62 CIF
PCOD1530573 VB3O7 FD =
11.76 CIF
PCOD1530572 VB5O10 FD =
11.80 CIF
PCOD1534264 V2B16O29
FD = 11.83 CIF
PCOD1534511 V2B4O11
FD = 11.85 CIF
PCOD1531605 VB5O10 FD =
11.99 CIF
PCOD1534272 V6B8O27
FD = 12.84 CIF
PCOD1630869 V6B4O21
FD = 13.91 CIF
PCOD1530867 V2B8O17
FD = 15.28 CIF
PCOD1531195 V2B24O41
FD = 15.85 CIF
PCOD1532383 V2B8O17
FD = 20.59 CIF
© Armel Le Bail - 2018 - alb@cristal.org