See what you will probably never see in reality, thanks to the PCOD
Three-dimensional aluminoborate models (not DFT-optimized) with lowest
framework density (FD) as predicted by GRINSP
Models selected among 4138 CIFs (PCOD 2009
update) including 3D, 2D, 1D
and 0D aluminoborates - AlO6
octahedra or trigonal prisms connected to BO3 triangles
exclusively by corner-sharing.
Note that these models are not electrically neutral
Not exhaustive list (more will be added during the next weeks, maybe)...
References for these 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...
PCOD6100016 [AlB30O48]-3
FD = 10.95 CIF
PCOD6100053 [AlB12O21]-3
FD = 11.46 CIF
PCOD6100194 [AlB12O21]-3
FD = 11.51 CIF
PCOD6100007 [AlB28O45]-3
FD = 11.73 CIF
PCOD6100715 [AlB12O21]-3
FD = 12.05 CIF
PCOD6100072 [AlB12O21]-3
FD = 12.13 CIF
PCO6100298 [AlB12O21]-3
FD = 12.15 CIF
PCOD6100188 [AlB18O30]-3
FD = 12.17 CIF
PCOD6100049 [AlB12O21]-3
FD = 12.20 CIF
PCOD6101495 [AlB10O18]-3
FD = 12.25 CIF
PCOD6100734 [Al2B18O33]-6
FD = 12.30 CIF
PCOD610930 [Al4B6O21]-12
FD = 12.33 CIF
PCOD6100180 [AlB12O21]-3
FD = 12.35 CIF
PCOD6100399 [AlB12O21]-3
FD = 12.44 CIF
PCOD6101346 [AlB10O18]-3
FD = 12.46 CIF
PCOD6100578 [AlB12O21]-3
FD = 12.49 CIF
PCOD6100512 [AlB10O18]-3
FD = 12.54 CIF
PCOD6100770 [AlB10O18]-3
FD = 12.62 CIF
PCOD6101005 [AlB12O21]-3
FD = 12.69 CIF
PCOD6101436 [Al3B28O51]-9
FD = 12.76 CIF
PCOD6101472 [AlB10O18]-3
FD = 12.81 CIF
PCOD6100851 [AlB12O21]-3
FD = 12.81 CIF
PCOD6101090 [AlB10O18]-3
FD = 12.82 CIF
PCOD6100020 [AlB14O24]-3
FD = 13.33 CIF
PCOD6100310 [AlB26O42]-3
FD = 13.40 CIF
PCOD6100008 [AlB10O18]-3
FD = 13.54 CIF
PCOD6100006 [AlB18O30]-3
FD = 13.89 CIF
PCOD6100280 [AlB8O15]-3
FD = 14.47 CIF
PCOD6100027 [AlB4O9]-3
FD = 14.66 CIF
PCOD6100042 [AlB6O12]-3
FD = 14.78 CIF
PCOD6101259 [Al3B4O15]-9
FD = 15.46 CIF
PCOD6100017 [Al2B6O15]-6
FD = 16.90 CIF
PCOD6100029 [Al2B6O15]-6
FD = 21.98 CIF
