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, 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


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

PCOD1501156   n = 10   CIF

PCOD1501350   n = 10   CIF


PCOD1501833   n = 10   CIF


PCOD1501840   n = 12   CIF


PCOD1501687   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


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


PCOD2001472   n = 30   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 :




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