Table 3. Application of the extended S-FFT algorithm to neutron diffraction data of the perovskite-related compound with unit formula (Bi0.75Sr0.25)MnO3 .
Crystal data: a = 5.499, b = 7.770, c = 5.542 Å, space group Imma, Z = 4. Phase refinement gives a large negative peak for Mn in the E map, as expected for a negative scatterer (Fermi lengths for Bi, Sr, Mn and O are, respectively, 0.853, 0.702, −0.373 and 0.580).
| Atom | Relative height | x/a | y/b | z/c | Site |
|---|---|---|---|---|---|
| Bi,Sr | 1000 |
|
0.9974 | 4e | |
| Mn | −579 |
|
4b | ||
| O1 | 474 |
|
|
0.0501 | 4e |
| O2 | 409 |
|
0.0275 |
|
8g |