Table 8. Fitted equation of state parameters [equations (S5) and (S6)] of β-ammonium carbamate.
Fits to equation (S5) were achieved using only those pressure values that were greater than 0 GPa. For the axial values, the cubes of the axes were fitted.
| X 0 (Å, Å3) | K 0 (GPa) |
K
|
K
(GPa−1) |
E 0 (eV molecule−1) | |
|---|---|---|---|---|---|
| P(a) | 9.872 (3) | 39 (2) | 9.3 (6) | −0.9 (2) | |
| P(b) | 9.508 (3) | 32 (1) | 17 (1) | −6 (1) | |
| P(c) | 7.620 (8) | 12.2 (3) | 2.76 (5) | −0.345 (4) | |
| P(V) | 713.6 (5) | 24.4 (4) | 4.09 (9) | −0.164 (7) | |
| E(V) | 711.6 (2) | 23.3 (2) | 4.51 (8) | −0.200 (7) | −1669.9084 (3) |