Table 2 Refined structural parameters of rhombohedral and cubic modifications of Pr0.5Sr0.5Al0.5Ti0.5O3
From: Concentration- and Temperature-Induced Phase Transitions in PrAlO3–SrTiO3 System
Atoms, sites | Parameters, residuals | Temperature, space group | |||||
|---|---|---|---|---|---|---|---|
373 K | 573 K | 823 K | 923 K | 1073 K | 1173 K | ||
R \( \overline{3} \) с | R \( \overline{3} \) с | R \( \overline{3} \) с | Pm \( \overline{3} \) m | Pm \( \overline{3} \) m | Pm \( \overline{3} \) m | ||
a, Å | 5.4319 (2) | 5.4412 (2) | 5.4541 (5) | 3.8600 (2) | 3.8667 (2) | 3.8714 (2) | |
c, Å | 13.2708 (7) | 13.3041 (9) | 13.350 (2) | - | - | - | |
Pr/Sr, 6c in R \( \overline{3} \) с; 1b in Pm \( \overline{3} \) m | x | 0 | 0 | 0 | ½ | ½ | ½ |
y | 0 | 0 | 0 | ½ | ½ | ½ | |
z | ¼ | ¼ | ¼ | ½ | ½ | ½ | |
B iso, Å2 | 1.15 (3) | 1.35 (3) | 1.69 (3) | 1.92 (5) | 2.01 (5) | 2.19 (5) | |
Al/Ti, 6b in R \( \overline{3} \) с; 1a in Pm \( \overline{3} \) m | x | 0 | 0 | 0 | 0 | 0 | 0 |
y | 0 | 0 | 0 | 0 | 0 | 0 | |
z | 0 | 0 | 0 | 0 | 0 | 0 | |
B iso, Å2 | 0.72 (5) | 0.92 (6) | 0.95 (6) | 0.85 (8) | 1.19 (9) | 1.05 (9) | |
O, 18e in R \( \overline{3} \) с; 3d in Pm \( \overline{3} \) m | x | 0.530 (3) | 0.529 (3) | 0.506 (16) | ½ | ½ | ½ |
y | 0 | 0 | 0 | 0 | 0 | 0 | |
z | ¼ | ¼ | ¼ | 0 | 0 | 0 | |
B iso, Å2 | 0.7 (2) | 0.8 (2) | 1.9 (2) | 2.9 (2) | 2.9 (2) | 3.5 (2) | |
R I | 0.047 | 0.048 | 0.041 | 0.045 | 0.047 | 0.046 | |
R P | 0.147 | 0.145 | 0.064 | 0.128 | 0.133 | 0.135 | |