Table 2. Values and variations for the defined static and varied parameters in synthetic XRD scans.
We use a convolution-based profile shape with parameters from a Bruker D2 Phaser, with Cu Kα1 emission profile and Soller slits to reduce axial divergence for all diffraction-pattern simulations.
| Parameter name | Value/variation |
| Static parameters | |
| Radiation – wavelength (Å) | Cu Kα profile (1.541) |
| Radiation – spectral purity | Cu Kα1 only |
| Axial divergence of beams | Soller slits with 4° angle |
| Geometry and configuration | Bruker D2 Phaser setup |
| 2θ range and Δ2θ (°) | 5 to 70 with Δ0.01 |
| Varied parameters | |
| Unit-cell parameters | Str-file entries |
| PO | March–Dollase parameter, 0.5–1.5 |
| CS (nm) | 50–500 |