Table 7. A comparison of the unit-cell parameters of β-ammonium carbamate from the DFT athermal zero-pressure relaxation using CASTEP and a powder X-ray diffraction (PXRD) experiment at room temperature (Kuhn et al., 2007 ▸).
| Formula | (NH4)+·(NH2CO2)− | |
| Crystal system | Orthorhombic | |
| Space group | Ibam | |
| Z | 8 | |
| Reference | This work | Kuhn et al. (2007 ▸) |
| Method | DFT | X-ray |
| T (K) | Athermal | 298 |
| a axis (Å) | 9.8718 | 10.1428 |
| b axis (Å) | 9.5064 | 9.1579 |
| c axis (Å) | 7.6071 | 7.4485 |
| Volume (Å3) | 713.89 | 691.87 |