Table 1 Effect of pressure on ZIF-8 for different gases
Pressure CH4 (GPa) | Unit cell volume (Å3) | % change in uc volume | SAV (Å3) | θ (°) | 4MR diameter (Å) | 6MR diameter (Å) |
|---|---|---|---|---|---|---|
0.00 | 4924.5 (2) | 0.00 | 2497 | 65.1 | 0.8 (1) | 3.0 (1) |
0.30 | 4993.1 (1) | 1.39 | 2580 | 58.7 | 0.7 (1) | 3.1 (1) |
0.50 | 4974.9 (4) | 1.02 | 2551 | 58.9 | 0.7 (1) | 3.1 (1) |
0.70a | 5063.8 (4) | 2.83 | 2657 | 86.6 | 2.5 (1) | 3.3 (1) |
1.10a | 4998.5 (4) | 1.50 | 2710 | 87.4 | 2.5 (1) | 3.2 (1) |
1.40a | 4995.1 (3) | 1.43 | 2586 | 87.8 | 2.5 (1) | 3.2 (1) |
Pressure O 2 (GPa) | Unit cell volume (Å3) | % change in uc volume | SAV (Å3) | θ (°) | 4MR diameter (Å) | 6MR diameter (Å) |
|---|---|---|---|---|---|---|
0.00 | 4924.5 (2) | 0.00 | 2514 | 65.1 | 0.8 (1) | 3.0 (1) |
0.21 | 4919.8 (5) | −0.10 | 2487 | 64.9 | 0.9 (1) | 2.9 (1) |
0.50 | 4898.2 (3) | −0.53 | 2457 | 66.7 | 0.8 (1) | 2.9 (1) |
0.75a | 4908.0 (4) | −0.33 | 2522 | 87.2 | 2.2 (1) | 3.6 (1) |
1.20a | 4782.0 (9) | −2.89 | 2356 | 86.9 | 2.2 (1) | 3.4 (1) |
2.00a | 4579.9 (6) | −7.00 | 2255 | 86.6 | 2.4 (1) | 3.1 (1) |
Pressure N 2 (GPa) | Unit cell volume (Å3) | % change in uc volume | SAV (Å3) | θ (°) | 4MR diameter (Å) | 6MR diameter (Å) |
|---|---|---|---|---|---|---|
0.00 | 4924.55 (23) | 0.00 | 2497 | 65.1 | 0.8 (1) | 3.0 (1) |
0.21a | 4972.3 (4) | 0.97 | 2548 | 86.2 | 2.5 (1) | 3.4 (1) |
0.74a | 4976 (1) | 1.04 | 2525 | 88.0 | 2.3 (1) | 3.5 (1) |
1.03a | 4972.8 (9) | 0.98 | 2512 | 87.7 | 2.3 (1) | 3.5 (1) |
1.33a | 4940.8 (3) | 0.33 | 2402 | 82.8 | 2.0 (1) | 3.5 (1) |
1.85a | 4784.5 (6) | −2.84 | 2364 | 86.2 | 2.0 (1) | 3.5 (1) |
2.72a | 4579.3 (5) | −7.01 | 2223 | 89.3 | 2.2 (1) | 3.2 (1) |
3.25a | 4454.0 (3) | −9.55 | 2054 | 89.2 | 2.2 (1) | 3.0 (1) |
Pressure Ar (GPa) | Unit cell volume (Å3) | % change in uc volume | SAV (Å3) | θ (°) | 4MR diameter (Å) | 6MR diameter (Å) |
|---|---|---|---|---|---|---|
0.00 | 4924.5 (2) | 0.00 | 2497 | 65.1 | 0.8 (1) | 3.0 (1) |
0.75a | 4820.6 (3) | −2.11 | 2458 | 86.7 | 2.5 (1) | 3.3 (1) |
1.20a | 4727 (5) | −3.99 | 2405 | 87.3 | 2.4 (1) | 3.3 (1) |
1.50a | 4567.9 (4) | −7.24 | 2256 | 87.7 | 2.4 (1) | 3.2 (1) |
