A summary of lattice parameters and porosity characteristics (accessible surface area (ASA), accessible volume (AV), largest included sphere (LIS) radius (RI) and largest free sphere (LFS) radius (RF)) of the BDC-based and DHF-based Mg-MOF-74 frameworks.
| BDC-based Mg-MOF-74 framework | DHF-based Mg-MOF-74 framework | |||
|---|---|---|---|---|
| PBE-D3/plane wave + PAW (this work) | PBE/plane wave + PAW23 | PND35 | PBE-D3/plane wave + PAW (this work) | |
| a = b (Å) | 26.06 | 26.22 | 25.92 (T = 20 K), 25.88 (T = 298 K) | 18.80 |
| c (Å) | 6.86 | 6.96 | 6.86 (T = 20 K), 6.88 (T = 298 K) | 6.84 |
| ASA (m2 g−1) | 1763 | — | — | 1042 |
| AV (cm3 g−1) | 0.340 | — | — | 0.088 |
| R I (Å) | 11.7 | — | — | 7.6 |
| R F (Å) | 10.9 | — | — | 6.2 |