Analysis of Li+ cation migration paths in oxygen-containing compounds

Empirical Electronic Polarizabilities: Deviations from the Additivity Rule. II. Structures Exhibiting Ion Conductivity

“…Using VDP structural analysis, Blatov et al . and Anurova et al . searched ternary Li a X b O z and quaternary Li a X1 b X2 c O z compounds for infinite migration paths.…”

“…In this study we use VDP analysis to identify 1D, 2D, or 3D migration maps in the compounds in Table that show negative deviations [Δ = ( α obs − α calc )/ α obs )] from their observed polarizabilities. We note here that from the list of compounds in Table with negative deviations (tabulated in column 5), VDP analysis shows four compounds (such as LiB 3 O 5 ) with 1D, two compounds with 2D, and six compounds with 3D conductivity.…”

“…In the previous section, we noted published 1D, 2D, and 3D migration paths in many Li and Na ion conductors . Now we use the VDP approach to examine the dimensionality of the remaining compounds exhibiting negative polarizability deviations.…”

“…Now we use the VDP approach to examine the dimensionality of the remaining compounds exhibiting negative polarizability deviations. Although the atomic size of the mobile ion ( R sd ), the sphericity of the Voronoi–Dirichlet polyhedra and the channel size between two voids ( R chan ) are stated to be important, we use exclusively R chan for analysis of the structures in Table where R chan is the channel radius and describes the width of the bottleneck between two voids . The minimum channel size for different cations was calculated from Slater radii as shown in Table .…”

Mechanism of structural phase transitions in the Li4GeO4-ZnGeO4 system: Computer modeling and identification of invariant nanocluster structures in Li4GeO4, LISICON Li6Zn(GeO4)2, and Li4Zn2(GeO4)2 (γ phase)

“…This work continues studies into the geometrical and topological analysis of solid electrolyte structures [13][14][15][16] and modeling of self organization processes in chemical systems [17][18][19][20][21][22]; this work employs advanced computer assisted methods of crystal struc ture analysis like those employed in the cluster analysis of tetrahedral zeolite structures [23].…”