See what you will probably never see in reality, thanks to the PCOD
Three-dimensional titanosilicate models (not DFT-optimized) with lowest
framework density (FD) as predicted by GRINSP
Models selected among 3803 CIFs (2009 update)
including 3D and 2D titanosilicates -
TiO6 octahedra or trigonal prisms connected to SiO4
tetrahedra by corner-sharing
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...
PCOD3201303 TiSi6O15 octahedra +
tetrahedra FD = 8.61 CIF
PCOD3201268 TiSi18O39 octahedra +
tetrahedra FD = 9.72 CIF
PCOD3202102 TiSi6O15 octahedra +
tetrahedra FD = 10.60 CIF
PCOD3201266 TiSi18O39 octahedra
+ tetrahedra FD = 12.01 CIF
PCOD3202673 TiSi2O7 octahedra +
tetrahedra FD = 12.04 CIF
PCOD3202782 Ti2Si3O12
octahedra + tetrahedra FD = 12.09 CIF
PCOD3203734 Ti4Si9O30
octahedra + tetrahedra FD = 12.34 CIF
PCOD3202101 TiSi6O15
octahedra + tetrahedra FD = 12.99 CIF
PCOD3202072 TiSi4O11 octahedra +
tetrahedra FD = 13.13 CIF
PCOD3201019 TiSi6O15
octahedra + tetrahedra FD = 13.14 CIF
PCOD3202077 Ti3Si2O13
octahedra + tetrahedra FD = 13.31 CIF
PCOD3201245 TiSi4O11 octahedra +
tetrahedra FD = 13.36 CIF
PCOD3202658 TiSi4O11
octahedra + tetrahedra FD = 13.36 CIF
PCOD3201272 TiSi4O11 octahedra +
tetrahedra FD = 13.47 CIF
PCOD3201055 TiSi2O7 octahedra +
tetrahedra FD = 13.64 CIF
PCOD3201087 TiSi12O27
distorted trigonal prisms + tetrahedra FD = 13.70
CIF
PCOD3201023 TiSi7O17 octahedra
+ tetrahedra FD = 13.73 CIF
PCOD3203771 TiSi12O27 octahedra
+ tetrahedra FD = 13.81 CIF