Table 2. Lattice Parameters of Compounds 1–3, with Percentage Differences from the 150 K Experiment (Table S1) Given in Parenthesesa.
| system | a (Å) | b (Å) | c (Å) | α (deg) | β (deg) | γ (deg) |
|---|---|---|---|---|---|---|
| 1 (PBE+D3) | 22.48 (+0.73%) | 7.542 (+0.19%) | 26.12 (−0.89%) | 90 | 90 | 90 |
| 1 (PBEsol) | 21.93 (−1.75%) | 8.317 (+10.5%) | 26.13 (−0.88%) | 90 | 90 | 90 |
| 2 | 7.626 (−0.21%) | 26.27 (−0.01%) | 23.05 (+0.10%) | 90 | 90 | 90 |
| 3 | 7.993 (+0.28%) | 17.57 (−0.26%) | 18.32 (+0.43%) | 89.22 (+0.05%) | 86.59 (+0.24%) | 76.85 (−0.09%) |
a
Compound 3 is given as the corresponding primitive cell due to the removal of crystallographic disorder.