Table 2. Crystal lattice.
| 0 GPa | 2 GPa | 4 GPa | 8 GPa | 16 GPa | |
|---|---|---|---|---|---|
| bt8-Si | |||||
| a=b (Å) | 6.676 | 6.632 | 6.592 | 6.522 | 6.405 |
| c (Å) | 6.522 | 6.447 | 6.381 | 6.267 | 6.079 |
| st12-Si | |||||
| a=b (Å) | 5.678 | 5.640 | 5.605 | 5.540 | 5.420 |
| c (Å) | 6.825 | 6.734 | 6.649 | 6.503 | 6.277 |
| P-421c-32 (t32-Si) | |||||
| a=b (Å) | 9.409 | 9.335 | 9.269 | 9.153 | 8.959 |
| c (Å) | 6.646 | 6.597 | 6.553 | 6.473 | 6.340 |
| P43212-32 (t32*-Si) | |||||
| a=b (Å) | 9.403 | 9.330 | 9.264 | 9.148 | 8.956 |
| c (Å) | 6.655 | 6.607 | 6.562 | 6.483 | 6.349 |
DFT, density functional theory.
Lattice parameters of the tetragonal bt8-Si, st12-Si and two tetragonal structures with 32 atoms at various pressures calculated with DFT.