Table 2 Structure name, origination, Ehull, Li+ diffusivity, ionic conductivity, isolated anions’ local structure’s point group, distance between isolated anion and anion lattice type of Li6NI3, Li7N2I, Li5CrCl8, Li6VCl8, Li5SbS3I2 and Li8TiS6
From: New fast ion conductors discovered through the structural characteristic involving isolated anions
Structure | Origination | Isolated anions’ type | Ehull/ (meV/atom) | Diffusivity/ (cm2/s) | Ionic conductivity/ (mS/cm) | Isolated anions’ local structure’s point group | Distance between isolated anions/Å | Anion lattice type |
|---|---|---|---|---|---|---|---|---|
Li6NI3 | icsd-083380 | N | 0 | - | - | Oh | 6.32 | fcc |
Li7N2I | icsd-085713 | N | 0 | 1.05 × 10–6 (300 K) 8.63 × 10–6 (1000 K) | 6.8 (300 K); 801.8 (1000 K) | Cs | 3.85 | fcc |
Li5CrCl8 | mp-23361 | Cl | 11 | 1.42 × 10–14 (300 K) 1.29 × 10–5 (1000 K) | 1.61 × 10–6 (300 K) 440.8 (1000 K) | C2v | 3.66; 5.06 | fcc |
Li6VCl8 | mp-29250 | Cl | 13 | 4.17 × 10–13 (300 K) 2.90 × 10–6 (1000 K) | 5.64 × 10–5 (300 K) 117.8 (1000 K) | Td | 5.16 | fcc |
Li5SbS3I2 | mp-559814 | I | 0 | 1.01 × 10–11 (300 K) 2.24 × 10–5 (1000 K) | 0.001 (300 K) 772.3 (1000 K) | Cs | 4.02; 4.36 | sc |
Li8TiS6 | mp-753546 | S | 0 | 8.90 × 10–10 (300 K) 3.84 × 10–5 (1000 K) | 0.2 (300 K) 2075.8 (1000 K) | C3 | 3.97; 6.69 | hcp |
