One-dimensional borosilicate models (not DFT-optimized) as
predicted by GRINSP
See what you will probably never see in reality, thanks to the PCOD
One-dimensional borosilicate models (not DFT-optimized) as predicted by
Models selected among 3603 CIFs including 3D, 2D
and 1D borosilicates : BO3 triangles connected to SiO4
tetrahedra exclusively 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
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:
Etc - search by yourself after all...
PCOD7000908 SiB2O5 CIF
PCOD7000256 SiB2O5 CIF
PCOD7000813 SiB6O11 CIF
PCOD7000268 SiB2O5 CIF
PCOD7003196 Si2B2O7 CIF
PCOD7003107 SiB2O5 CIF
PCOD7000806 SiB2O5 CIF
PCOD7001953 SiBi12O20 CIF
PCOD7003247 SiB4O8 CIF
PCOD7003339 SiB2O5 CIF
helicoïdal chain of SiO4 tetrahedra
CIF - but some B-O distances are too long
PCOD7002644 SiB8O14 CIF
PCOD7002665 SiB8O14 CIF
PCOD7000768 SiB2O5 CIF
PCOD7000236 SiB12O20 CIF
PCOD7000684 SiB4O8 CIF
PCOD7001881 SiB2O5 CIF
PCOD7000959 SiB4O8 CIF
PCOD7001882 SiB4O8 CIF
PCOD7001674 SiB4O8 CIF