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 GRINSP

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 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...

PCOD7000908   SiB2O5   CIF

PCOD7000317   Si2B6O13   CIF

PCOD7000256   SiB2O5   CIF

PCOD7000813   SiB6O11   CIF

PCOD7000261   Si2B2O7   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


PCOD7003365   Si3B10O21   CIF - but some B-O distances are too long

PCOD7002644   SiB8O14   CIF

PCOD7002665   SiB8O14   CIF

PCOD7002243   Si2B2O7   CIF

PCOD7000823   Si3B16O30   CIF

PCOD7000178   Si3B10O21   CIF

PCOD7000843   Si3B16O30   CIF

PCOD7000768   SiB2O5   CIF

PCOD7000236   SiB12O20   CIF

PCOD7000684   SiB4O8   CIF

PCOD7001881   SiB2O5   CIF

PCOD7000821   Si3B16O30   CIF

PCOD7000181   SiB8O14    CIF

PCOD7000284   Si2B14O25   CIF

PCOD7000959   SiB4O8   CIF

PCOD7000518   Si3B10O21   CIF

PCOD7001882   SiB4O8   CIF

PCOD7001491   Si2B6O13   CIF

PCOD7001674   SiB4O8   CIF

PCOD7000808   Si6B22O45   CIF


PCOD7000516   Si6B10O27   CIF