Table 3. Coordination Number Distribution for Li and Be Atoms in the Simulated FLiBe Model with Two Different Cutoff Distances (CDs).
| coordination number (CN) | ||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| atoms | CD (Å) | crystal | T0 | T300 | T450 | T700 | T730 | T750 | T850 | T1000 | T1500 | T2000 |
| Li | 2.80 | 4.00 | 4.24 | 4.31 | 4.24 | 4.26 | 4.33 | 4.19 | 4.30 | 4.10 | 4.08 | 4.14 |
| 3.40 | 4.00 | 4.46 | 4.67 | 4.66 | 4.85 | 4.91 | 4.86 | 4.87 | 4.96 | 4.90 | 5.12 | |
| Be | 1.80 | 4.00 | 4.00 | 4.00 | 4.00 | 3.98 | 3.97 | 3.96 | 3.94 | 3.79 | 3.60 | 3.32 |
| 2.40 | 4.00 | 4.00 | 4.00 | 4.00 | 3.99 | 3.99 | 3.99 | 3.99 | 3.90 | 3.75 | 3.58 | |