Table 3. Rietveld refinement of t-Na3−xPS4−xClx.
Pristine (x = 0%), Space Group  | |||||
|---|---|---|---|---|---|
|
a = b = 6.956 (5) Å, c = 7.088 (6) Å, V = 342.9 (5) Å3 | |||||
|
Rb = 3.86%, Rwp = 4.97% | |||||
| x | y | z | Occ. | Biso (Å2) | |
| Na1 (4d) | 0 | 0.5 | 0.426 (4) | 2.00 | 2.54 (9) |
| Na2 (2a) | 0 | 0 | 0 | 1.00 | 3.2 (1) |
| P (2b) | 0 | 0 | 0.5 | 1.00 | 0.5 (6) |
| S (8e) | 0.315 (3) | 0.345 (2) | 0.167 (2) | 4.00 | 1.1 (6) |
Doped (x = 6.25%), Space Group
| |||||
| a = b = 6.970 (4) Å, c = 7.092 (5) Å, V = 344.5 (4) Å3 | |||||
| Rb = 4.29%, Rwp = 5.31% | |||||
| x | y | z | Occ. | Biso (Å2) | |
| Na1 (4d) | 0 | 0.5 | 0.428 (6) | 1.99 (4) | 3.0 (2) |
| Na2 (2a) | 0 | 0 | 0 | 0.99 (4) | 3.4 (3) |
| P (2b) | 0 | 0 | 0.5 | 1.00 | 0.1 (1) |
| S (8e) | 0.316 (4) | 0.344 (3) | 0.165 (3) | 3.94 (4) | 1.19 (9) |
| Cl (8e) | 0.316 (4) | 0.344 (3) | 0.165 (3) | 0.02 (4) | 1.19 (9) |
Rietveld refinement results of t-Na3−xPS4−xClx systems, where a, b and c are lattice constants, and V, Occ., and Biso are normalized cell volume, site occupation numbers, and isotropic atomic displacement parameters, respectively. Residual factors, Rb and Rwp, for the pristine (x = 0%) composition are 3.86% and 4.97%, respectively; and for the doped (x = 6.25%) are 4.29% and 5.31%. For the pristine t-Na3PS4, the DFT calculated cell parameters are a = b = 6.99 Å, c = 7.12 Å, V = 348 Å3, in excellent agreement with the refinement results as well as those by Jansen et al. (ref. 27): a = b = 6.952 Å, c = 7.076 Å, V = 341.97 Å3.