Leonid Kahle, Xi Cheng, et al.
Solid State Ionics
We highlight fast Li-ion diffusion in hypothetical tetragonal Li10GeP2O12 (LGPO), as a counterpart to the well-known phases of orthorhombic (LISICON) LGPO, thio-LISICON, and tetragonal Li10GeP2S12 (LGPS). We use extended Car-Parrinello molecular dynamics in the canonical and isobaric-isothermal ensembles, finding first that tetragonal LGPO is dynamically stable, albeit 0.04 Ha/f.u. above LISICON LGPO. The calculated activation energy for Li-ion diffusion is 0.22 eV, well below the value calculated for LISICON LGPO (0.34 eV), and similar to those for thio-LISICON (0.23 eV) and tetragonal LGPS (0.18 eV). These results indicate that hypothetical tetragonal LGPO, although less stable than its orthorhombic allotrope, shows a room-temperature conductivity comparable to LGPS, and, if synthesized, could make a very attractive Li-ion conductor.
Leonid Kahle, Xi Cheng, et al.
Solid State Ionics
Leonid Kahle, Xi Cheng, et al.
Solid State Ionics
Matthieu Mottet, Aris Marcolongo, et al.
Physical Review Materials
Tobias Binninger, Aris Marcolongo, et al.
Journal of Materials Chemistry A