Table 3. Rietveld Refinement of the Structural Parameters of the High-Energy Synchrotron XRD and ND Patterns for the Same Sample Shown in Figure 12da.
| atom | site | x | y | z | occupancy | Biso | x | y | z | occupancy | Biso |
|---|---|---|---|---|---|---|---|---|---|---|---|
| BaTiO3, P4mm model | |||||||||||
| high-energy synchrotron XRD | ND | ||||||||||
| Ba | 1a | 0 | 0 | 0 | 1 | 1.297(14) | 0 | 0 | 0 | 1 | 0.127(14) |
| Ti | 1b | 1/2 | 1/2 | Z1 | 1 | 0.642(38) | 1/2 | 1/2 | Z4 | 1 | 0.011(14) |
| O1 | 1b | 1/2 | 1/2 | Z2 | 1 | 0.642 | 1/2 | 1/2 | Z5 | 1 | 0.392(32) |
| O2 | 2c | 1/2 | 0 | Z3 | 2 | 0.642 | 1/2 | 0 | Z6 | 2 | 0.467(17) |
| a/Å | 3.99243(18) | 4.00685(4) | |||||||||
| c/Å | 4.01542(23) | 4.02502(5) | |||||||||
| Rwp/% | 9.34 | 5.79 | |||||||||
| Rp/% | 7.41 | 4.68 | |||||||||
a
Z1 = 0.46851(96), Z2 = 0.98840(487), Z3 = 0.46557(177), Z4 = 0.46693(68), Z5 = -0.00955 (65), and Z6 = 0.50577(65).