See what you will probably never see in reality, thanks to the PCOD
Zero-dimensional B2O3 models (not DFT-optimized)
as predicted by GRINSP
Construction of these B2O3 models (3D,
2D, 1D
and 0D) described in 2005 and 2010 in refs. [1 and 8] - BO3
triangles interconnected exclusively by corner-sharing. See other works
about a few predicted polymorphs in a 2012 paper
and in a 2016 thesis.
Data from the 2009 (766 models) and 2010
(5118 models) PCOD updates, and more in 2018 to come.
Not exhaustive list (more will be added during the next weeks, maybe)...
CS = Coordination Sequence - 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...
Spheres or ellipsoids or sometimes shapes closer to rings, donuts,
simili-cubes or undefined with different dimensions but always formulation
B2nO3n
Predicted (not exhaustive list, run again GRINSP for more) B2nO3n
with n = 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 16, 18, 22, 24, 28, 30,
34, 36, 40 and sometimes several models for one n value
A world (virtual up to now) parallel to the fullerene one (see tubes and
other shapes at the 1D page)
So, one would like to know what happens if some glassy or crystalline B2O3
was vaporized ?
And if really some of these hypothetical 0D following models can exist,
would they have some interesting properties ?
So, given that some Nobel prize was attributed for the discovery and
characterization of fullerenes, do not hesitate if you want to try to
realize the same in that B2O3 case...
Geometrically, building a 0D or 1D B2O3 model
starting from a 0D or 1D fullerene may seem straithforward : replace C by
B, place O atoms at the middle of all C-C bonds, adjust the model size so
as to obtain correct B-O and O-O distances. This means that the equivalent
of C60 or C80 in the following list could be seen
for n = 30 and n = 40. In fact, there is the problem of the O-B-O angle in
the BO3 triangle which should be close to 120°... So the
soccer ball for n = 30 below appears distorted
but is really there.
PCOD1501827 n = 4 CIF
PCOD1501876 n = 5 CIF
PCOD1501546 n = 6 CIF
PCOD1501261 n = 6 CIF
PCOD1501543 n = 7 CIF
PCOD1501724 n = 7 CIF
PCOD1501179 n = 8 CIF
PCOD1501458 n = 8 CIF
PCOD1501814 n = 8 CIF
PCOD1502282 n = 8 CIF
PCOD1501417 n = 9 CIF
PCOD1501654 n = 9 CIF
PCOD1501156 n = 10 CIF
PCOD1501350 n = 10 CIF
PCOD1501833 n = 10 CIF
PCOD1501197 n = 11 CIF
PCOD1501840 n = 12 CIF
Use a CIF to VRML software on that 0D B2O3 model and
then a 3D printer and you will obtain this yellow and pink gold bracelet,
style tank years 1930-50 ;-)
Load the corresponding VRML file for
printing.
PCOD1501699 n = 12 CIF
PCOD1502169 n = 12 CIF
PCOD1502103 n = 12 CIF
PCOD1501542 n = 12 CIF
PCOD1501416 n = 12 CIF
PCOD1501815 n = 14 CIF
PCOD1501816 n =14 CIF
PCOD1501790 the one shown in ref 8 with n = 16 CIF
PCOD1502104 n = 16 CIF
PCOD1501443 n = 16 CIF
PCOD1501439 n = 18 CIF
PCOD1500162 n = 18 CIF
PCOD1501749 n = 22 CIF
PCOD2234541 n = 24 CIF
PCOD1500199 n = 28 CIF
PCOD1501841 n = 28 CIF
PCOD2293778 n = 28 CIF
same CS as PCOD1501841 above however, the corners of the nano
pseudo-cube are directed toward the exterior instead of the interior
PCOD1501743 n = 28 CIF
PCOD1501825 n = 28 CIF
Now removing the O atoms in the above model and comparing to C60
:
Another comparison of the B atoms order in B60O90
if compared to C60 :
Same B60O90 0D model, a bit less distorted (with
a lower R value from another GRINSP run) PCOD2000028 CIF
:
PCOD2234120 n = 34 CIF
PCOD2293326 n = 36 CIF
PCOD2233857 n = 36 CIF
PCOD1501826 n = 40 CIF
PCOD2233883 n = 40 CIF
Conditions of the GRINSP run (see the user manual) :
Test B2O3 new 2009-2010
1 230 ! all space groups
1 0 1 192
3
B O
3. 20. 3. 20. 3. 20. ! Min and max a, b, c, and symmetry code
5. 60. ! Framework density between 5 and 60
50000 300000 0.006 0.15 ! Nruns, genmax, Rdtmax
6000 1
-1
So, larger 0D models could be expected if the search was made with larger
cell parameters (limited here to 20 Å maximum)
© Armel Le Bail - 2018 - alb@cristal.org