Refined values of the irrep amplitudes (in \AA) taking part in the symmetry breaking from F m \overline{3} m space group to P 2_{1} / n monoclinic (RT) and intermediate phase R \overline{3} space group ( 923 K for \mathrm{SrLaZnRuO}_{6} and 673 K for \mathrm{SrLaMgRuO}_{6}). F m \overline{3} m \rightarrow P 2_{1} / n: (a) all modes, (b) 4 and (c) 3 highest irrep amplitudes. F m \overline{3} m \rightarrow R \overline{3}: a) all modes, (b) \mathrm{GM}_{1}^{+}fixed to zero and (c) only \mathrm{GM}_{4}^{+}.
| Irrep | Isotropy subgroup | Dim | Amplitude | |||||
|---|---|---|---|---|---|---|---|---|
| \mathrm{SrLaZnRuO}_{6} | \mathrm{SrLaMgRuO}_{6} | |||||||
| (a) | (b) | (c) | (a) | (b) | (c) | |||
| F m \overline{3} m \rightarrow P 2_{1} / n | ||||||||
| \mathrm{GM}_{1}^{+} | Fm \overline{3} m (225) | 1 | 0.06(1) | 0.00 | 0.00 | 0.1(1) | 0.00 | 0.00 |
| \mathrm{GM}_{3}^{+} | I4/mmm (139) | 1 | 0.04(2) | 0.00 | 0.00 | 0.1(1) | 0.00 | 0.00 |
| \mathrm{GM}_{4}^{+} | C2/m (12) | 1 | 1.055(3) | 1.053(3) | 1.058(3) | 0.91(4) | 0.93(2) | 0.94(2) |
| \mathrm{GM}_{5}^{+} | C2/m (12) | 4 | 0.15(2) | 0.17(1) | 0.00 | 0.4(1) | 0.2(1) | 0.00 |
| \mathrm{X}_{2}^{+} | P 4_{2} / m n m (136) | 1 | 0.000(7) | 0.00 | 0.00 | 0.04(7) | 0.00 | 0.00 |
| \mathrm{X}_{3}^{+} | P4/mnc (128) | 1 | 0.670(5) | 0.670(4) | 0.663(4) | 0.44(4) | 0.45(4) | 0.43(4) |
| \mathrm{X}_{5}^{+} | Pnnm (58) | 3 | 0.306(6) | 0.298(3) | 0.290(3) | 0.17(6) | 0.18(4) | 0.17(4) |
| R_{\mathrm{p}}(\%) | 3.32 | 3.47 | 3.78 | 3.77 | 3.70 | 3.85 | ||
| R_{\text {wp }}(\%) | 4.55 | 4.69 | 5.07 | 4.85 | 4.78 | 4.93 | ||
| R_{\text {exp }} (%) | 5.45 | 5.46 | 5.46 | 13.01 | 13.01 | 13.01 | ||
| R_{\text {Bragg }}(\%) | 3.48 | 3.82 | 4.53 | 9.80 | 9.70 | 9.97 | ||
| K-vector: \mathrm{GM}_{1}^{+}(0,0,0), \mathrm{GM}_{3}^{+}(0,0,0), \mathrm{GM}_{4}^{+}(0,0,0), \mathrm{GM}_{5}^{+}(0,0,0), \mathrm{X}_{2}^{+}(0,1,0), \mathrm{X}_{3}^{+}(0,1,0), \mathrm{X}_{5}^{+}(0,1,0) | ||||||||
| Direction: \mathrm{GM}_{1}^{+}(\mathrm{a}), \mathrm{GM}_{3}^{+}(\mathrm{a}, 0), \mathrm{GM}_{4}^{+}(\mathrm{a}, \mathrm{a}, 0), \mathrm{GM}_{5}^{+}(-\mathrm{b}, \mathrm{a},-\mathrm{a}), \mathrm{X}_{2}^{+}(0, \mathrm{a}, 0), \mathrm{X}_{3}^{+}(0, \mathrm{a}, 0), \mathrm{X}_{5}^{+}(\mathrm{a}, \mathrm{a}, 0,0, \mathrm{a},-\mathrm{a}) | ||||||||
| F m \overline{3} m \rightarrow R \overline{3}, | ||||||||
| \mathrm{GM}_{1}^{+} | Fm \overline{3} m (225) | 1 | 0.03(2) | 0.00 | 0.00 | 0.00(5) | 0.00 | 0.00 |
| \mathrm{GM}_{4}^{+} | R \overline{3} (148) | 1 | 0.646(4) | 0.647(4) | 0.652(3) | 0.63(1) | 0.627(9) | 0.605(7) |
| \mathrm{GM}_{5}^{+} | R \overline{3} m (166) | 2 | 0.14(2) | 0.10(2) | 0.00 | 0.09(5) | 0.07(8) | 0.00 |
| R_{\mathrm{p}} (%) | 3.48 | 3.47 | 3.47 | 2.77 | 2.74 | 2.64 | ||
| R_{\mathrm{wp}}(\%) | 4.78 | 4.79 | 4.82 | 3.69 | 3.66 | 3.54 | ||
| R_{\text {exp }} (%) | 5.84 | 5.84 | 5.84 | 7.00 | 7.00 | 7.00 | ||
| R_{\text {Bragg }}(\%) | 7.83 | 7.82 | 7.91 | 8.81 | 8.37 | 7.40 | ||
| K-vector: \mathrm{GM}_{1}^{+}(0,0,0), \mathrm{GM}_{4}^{+}(0,0,0), \mathrm{GM}_{5}^{+}(0,0,0) | ||||||||
| Direction: \mathrm{GM}_{1}^{+}(\mathrm{a}), \mathrm{GM}_{4}^{+}(\mathrm{a}, \mathrm{a}, \mathrm{a}), \mathrm{GM}_{5}^{+}(\mathrm{a}, \mathrm{a}, \mathrm{a}) |