Table 5. Fitted third-order Birch–Murnaghan equation of state parameters [equations (S5) and (S6)] of α-ammonium carbamate.
Fits to equation (S5) were achieved using only those pressure values that were greater than 0 GPa. For the b and c axes, the values fitted were b 3 and c 3. No equation of state could be fitted for the a axis due to the presence of negative linear compression.
| X 0 (Å, Å3) | K 0 (GPa) |
K
|
K
(GPa−1) |
E 0 (eV molecule−1) | |
|---|---|---|---|---|---|
| BMEOS3, P(b)† | 6.594 (9) | 10.3 (4) | 3.6 (1) | −0.35 (2)* | |
| BMEOS3, P(c) | 6.595 (7) | 16.2 (4) | 3.08 (5) | −0.236 (4)* | |
| BMEOS3, P(V) | 744 (2) | 16.5 (4) | 5.0 (1) | −0.36 (3)* | |
| BMEOS3, E(V) | 743.7 (6) | 16.0 (3) | 5.35 (9) | −0.44 (3)* | −1669.9149 (4) |
Notes: (†) fitted to points below 9 GPa due to change of slope; (*) derived from fitted values of K
0 and K
.