Table 1 Full pattern fitting refinement results for synchrotron X-ray diffraction patterns of Na3SbSe4−xS x compounds.
Phase | S0 (Na3SbSe4) | S1 | S2 | S3 | S4 |
|---|---|---|---|---|---|
Space group | \(I\bar{4}3m\) (217) | \(I\bar{4}3m\) (217) | \(I\bar{4}3m\) (217) | \(I\bar{4}3m\) (217) | \(P\bar{4}{2}_{1}c\) (114) |
Cell parameter | a = 7.501 (2) Å | a = 7.420 (5) Å | a = 7.346 (4) Å | a = 7.271 (7) Å | a = b = 7.163 (3) Å, c = 7.295 (3) Å |
Cell volume (calculated) | 422.04 Å3 | 408.52 Å3 | 396.42 Å3 | 384.40 Å3 | 374.30 Å3 |
Rwp | 8.83% | 9.44% | 7.97% | 9.50% | 9.38% |
Rp | 6.02% | 5.31% | 5.75% | 7.49% | 6.93% |
No. of variables | 29 | 32 | 28 | 31 | 36 |
