See what you will probably never see in reality, thanks to the PCOD
Three-dimensional borosilicate models (not DFT-optimized) as predicted
by GRINSP
Models selected among 3603 CIFs including 3D,
2D and 1D
borosilicates - BO3 triangles connected to SiO4
tetrahedra exclusively by corner-sharing - listed according to increasing
framework density (FD)
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...
PCOD7000551 SiB6O11 FD
=10.26 CIF
PCOD7000988 Si2B2O7
FD = 10.65 CIF
PCOD7003248 Si2B6O13
FD = 10.84 CIF
PCOD7001805 Si2B6O13
FD = 10.89 CIF
PCOD7002756 Si2B2O7
FD = 11.54 CIF
PCOD7003132 Si4B18O35
FD = 11.58 CIF
PCOD7002453 SiB2O5 FD =
11.60 CIF
PCOD7002044 Si9B2O21
FD = 11.72 CIF
PCOD7002472 Si2B2O7
FD = 11.80 CIF
PCOD7000654 Si2B6O13
FD = 11.89 CIF
PCOD7000315 SiB6O11 FD =
12.04 CIF
PCOD7002182 Si3B8O18
FD = 12.07 CIF
PCOD7000020 SiB6O11 FD =
12.16 CIF
PCOD7001942 SiB10O17 FD =
12.17 CIF
PCOD7002728 SiB4O8 FD =
12.33 CIF
PCOD7002628 SiB10O17 FD =
12.50 CIF
PCOD7000321 SiB2O5 FD =
12.53 CIF
PCOD7003348 SiB8O14 FD =
12.53 CIF
PCOD7003256 Si4B6O17
FD = 12.61 CIF
PCOD7000685 Si2B6O13
FD = 12.61 CIF
PCOD7002725 SiB4O8 FD =
12.69 CIF
PCOD7002167 SiB2O5 FD =
21.69 CIF
PCOD7000318 SiB24O38 FD =
12.72 CIF
PCOD7003332 Si2B6O13
FD = 12.79 CIF
PCOD7000695 Si3B10O21
FD = 12.81 CIF
PCOD7002659 Si2B6O13
FD = 12.86 CIF
PCOD7001887 SiB2O5 FD =
12.88 CIF
PCOD7002010 SiB2O5 FD =
12.88 CIF
PCOD7002229 SiB6O11
FD = 12.91 CIF
PCOD7001003 Si2B2O7
FD = 13.13 CIF
