 | Acta Crystallographica Section B Acta Crystallographica Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS |
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![[Figure 4]](bm5104fig4mag.jpg)
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Figure 4
An example of a bond-valence site energy isosurface and conduction pathway graphs generated from the crystal structure of a garnet-type Li+ ion-conducting solid. (a) The crystal structure of Li5La3Ta2O12 (LLT). Brown octahedra represent TaO6, blue atoms represent La3+ and green atoms represent Li+. (b) The isosurface of constant Li+ bond-valence site energy 0.4 eV above the site energy of the lowest energy Li+ site. Green spheres mark the local BVSE minima representing possible Li+ sites. (c) The topology of the Li+ migration pathways in LLT. Green spheres, corresponding to the BVSE minima, indicate the nodes of the pathway network and dotted lines indicate the pathways. (d) A reaction pathway diagram (blue triangles) showing that the 3D pathway network in LLT is based on hops between Li(1) and Li(2) sites with a barrier <0.4 eV, while additional direct hops between Li(2) sites require overcoming a 0.8 eV higher barrier. For the percolating Li(2)–Li(1)–Li(2) path, green triangles show the corresponding NEB migration-barrier analysis. The NEB analysis finds essentially the same overall migration barrier, though the path differs in its details as, in contrast with the energy-landscape analysis, it factors in Li–Li repulsions for the specific Li occupancy of the manually selected start and end models. |
![[Figure 4]](bm5104fig4.jpg)
| STRUCTURAL SCIENCE CRYSTAL ENGINEERING MATERIALS |
ISSN: 2052-5206
