Table 2. Room temperature ionic conductivity and activation energy of t-Na3−x PS4−x Cl x .
| x (%) | AIMD simulations | Experiment | ||
|---|---|---|---|---|
| σ300K (mS cm−1) | Ea (meV) | σ303K (mS cm−1) | Ea (meV) | |
| 0 | N/A | N/A | 0.05 | 317 |
| 6.25 | 1.38 [1.04, 1.82] | 232 | 1.14 | 249 |
Calculated AIMD and experimental Na+ conductivity and activation energy of the t-Na3−xPS4−xClx superionic conductor. Values in the square brackets indicate the error range of the calculated ionic conductivity.