Table 3. The parameters used for building the initial starting model crystal for use with RMC, based on the PDFgui fit to the neutron PDF at 300 K.
| Parameter | Value |
|---|---|
| a (Å) | 4.0595 |
| α (°) | 89.865 |
| Pbx,y,z | 0 |
| Zn/Nbx,y,z | 0.5303 |
| Ox | 0.0362 |
| Oy,z | 0.5543 |
| B Pb | 3.1540 |
| B Zn/Nb | 0.8762 |
| B O | 1.6053 |