Table 1 Unit cell parameters, coordinates and isotropic displacement parameters of atoms in Pr1-x Sr x Al1-x Ti x O3 structures at RT
From: Concentration- and Temperature-Induced Phase Transitions in PrAlO3–SrTiO3 System
Atoms, sites | Parameters, residuals | x in Pr1−x Sr x Al1−x Ti x O3 | ||||
|---|---|---|---|---|---|---|
0.1 | 0.2 | 0.3 | 0.5 | 0.7 | ||
a, Å | 5.35081(8) | 5.37046 (4) | 5.38979 (4) | 5.42806 (5) | 5.4614 (3) | |
c, Å | 13.0303 (3) | 13.0868 (2) | 13.1442 (2) | 13.2569 (2) | 13.378 (2) | |
Pr/Sr, 6c (0, 0, ¼) | B iso, Å2 | 0.88 (2) | 0.69 (2) | 0.85 (1) | 0.95 (2) | 0.67 (2) |
Al/Ti, 6b (0, 0, 0) | B iso, Å2 | 0.78 (7) | 0.70 (5) | 0.78 (3) | 0.67 (3) | 0.43 (3) |
O, 18e (x, 0, ¼) | x | 0.5485 (14) | 0.5429 (6) | 0.5364 (7) | 0.5333 (8) | 0.5239 (11) |
B iso, Å2 | 2.00 (15) | 1.12 (6) | 1.37 (6) | 1.49 (7) | 1.22 (7) | |
R I | 0.070 | 0.048 | 0.041 | 0.026 | 0.029 | |
R P | 0.089 | 0.056 | 0.064 | 0.066 | 0.059 | |