Table 1 Summary of structural refinement results of PFWO sample at different temperatures using synchrotron X-ray single crystal diffraction data.
From: Structure of Pb(Fe2/3W1/3)O3 single crystals with partial cation order
T, K | 100 | 280 | 400 | |
|---|---|---|---|---|
a, Å | 7.9537(4) | 7.9582(4) | 7.9686(4) | |
V, Å3 | 503.16(8) | 504.02(8) | 505.99(9) | |
Pb | x | 0.2201(2) | 0.2198(2) | 0.2207(2) |
y | 1/4 | |||
z | ¼ | |||
Uani | 0.0206(6) | 0.0184(5) | 0.0217(6) | |
B’ | x | 0 | ||
y | 0 | |||
z | 0 | |||
Uani | 0.0089(3) | 0.0068(3) | 0.0083(3) | |
n Fe/W | 0.685/0.315 | 0.693/0.307 | 0.692/0.308 | |
B” | x | 1/2 | ||
y | 1/2 | |||
z | ½ | |||
Uani | 0.0082(4) | 0.0066(3) | 0.0079(3) | |
n Fe/W | 0.649/0.351 | 0.641/0.359 | 0.642/0.358 | |
O | x | 0.2502(3) | 0.2502(2) | 0.2502(1) |
y | 0 | |||
z | 0 | |||
Uani | 0.0163(7) | 0.0147(7) | 0.0172(6) | |
R[F2 > 2σ(F2)] | 0.0216 | 0.0186 | 0.0197 | |
Number of reflections | 121 | 128 | 129 | |
Extinction () | 0.29(3) | 0.62(5) | 0.57(4) | |
