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A lithium based battery material solved by precession electron diffraction
A lithium based battery material solved by precession electron diffraction
A lithium based battery material solved by precession electron diffraction
A lithium based battery material solved by precession electron diffraction
A lithium based battery material solved by precession electron diffraction
A lithium based battery material solved by precession electron diffraction
A lithium based battery material solved by precession electron diffraction
A lithium based battery material solved by precession electron diffraction
A lithium based battery material solved by precession electron diffraction
A lithium based battery material solved by precession electron diffraction
A lithium based battery material solved by precession electron diffraction
A lithium based battery material solved by precession electron diffraction
A lithium based battery material solved by precession electron diffraction
A lithium based battery material solved by precession electron diffraction
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A lithium based battery material solved by precession electron diffraction

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Very short summary of the paper "Solving the Structure of Li Ion Battery Materials with Precession …

Very short summary of the paper "Solving the Structure of Li Ion Battery Materials with Precession
Electron Diffraction: Application to Li2CoPO4F", published in Chem. Mater.

Published in: Education, Technology, Business
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  • 1. The problem: Structure of Li2CoPO4F cannot be solved or refined from bulk diffraction.The solution: Precession electron diffraction càn get the job done. This presentation describes the procedure in the shortest way possible.
  • 2. For a more detailed treatment:“Solving the Structure of Li Ion Battery Materials withPrecession Electron Diffraction: Application to Li 2CoPO4F”in Chemistry of Materialsby Joke Hadermann, Artem M. Abakumov, Stuart Turner,Zainab Hafideddine, Nellie R. Khasanova, Evgeny V. Antipovand Gustaaf Van TendelooPublished online July 11, 2011http://pubs.acs.org/doi/abs/10.1021/cm201257b
  • 3. First, electrondiffraction patterns aretaken, using theprecession attachment. Non main zones have more reliable peak intensities than main zones.
  • 4. All patterns can be indexed using the cellparameters and space groups known from XRD:a= 10.452(2) Å, b= 6.3911(8) Å, c=10.874(2) Å Pnma
  • 5. The intensities of the observed peaks are extracted (ELD software).Treated: symmetry equivalent reflections merged, geometric corrections applied Merged into one list (Triple software) We now have intensities of 237 symmetry unique reflections
  • 6. a= 10.452(2) Å, Intensities of 237b= 6.3911(8) Å, & symmetry unique c=10.874(2) Å reflections Pnma INTO Direct Methods
  • 7. Result: R=31%CO and P positions similar to Li2FePO4F butLi, O, F mixed over remaining positions Assign F: tetrahedra around PO: complete the octahedra around Co Remaining positions (purple) Li or ghosts? Difference Fourier maps including Co,P,O,F
  • 8. The difference Fourier maps clearly show the real peaksThe Li-atoms are now also located
  • 9. Straight from direct methods:too many Li(?) peaks Difference Fourier allows to eliminate the grey ones Structure is solved !
  • 10. Can be refined...
  • 11. Separate list of intensities per zone wereput into Jana using separate scale factors for each list on input & Use PO4 rigid units: 18 variables reduced to 6 R=24% (reasonable for precession electron diffraction data)
  • 12. Conclusion Li2CoPO4F was successfully solved and refined from precession electron diffraction PED can be successfully appliedfor the crystallographic characterization of Li-based battery materials

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