NPD data refinement results for the amplitudes (in \AA) of irreps taking part in the symmetry breaking from P m \overline{3} m space group to the room temperature Pbnm orthorhombic space group, refining (a) all the modes and (b) 3 and (c) 2 highest amplitudes modes for SrLnFeRuO6 ( \mathrm{Ln}=\mathrm{La}, \mathrm{Pr}, \mathrm{Nd}) compounds.
| Irrep | Isotropy subgroup | Dim | Amplitude | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| LaFe (a) | (b) | (c) | PrFe (a) | (b) | (c) | NdFe (a) | (b) | (c) | |||
| \mathrm{R}_{4}^{+} | Imma (74) | 1 | 0.980(4) | 0.974(4) | 0.971(4) | 1.085(4) | 1.047(3) | 1.045(4) | 1.133(4) | 1.086(4) | 1.089(6) |
| \mathrm{R}_{5}^{+} | Imma (74) | 2 | 0.07(1) | 0.00 | 0.00 | 0.165(7) | 0.00 | 0.00 | 0.193(7) | 0.00 | 0.00 |
| \mathrm{X}_{5}^{+} | Стст (63) | 2 | 0.201(8) | 0.195(8) | 0.00 | 0.294(6) | 0.266(6) | 0.00 | 0.344(4) | 0.327(4) | 0.00 |
| \mathrm{M}_{2}^{+} | P4/mbm (127) | 1 | 0.01(1) | 0.00 | 0.00 | 0.01(1) | 0.00 | 0.00 | 0.021(9) | 0.00 | 0.00 |
| \mathrm{M}_{3}^{+} | P4/mbm (127) | 1 | 0.494(7) | 0.500(7) | 0.522(7) | 0.627(4) | 0.674(4) | 0.695(5) | 0.627(5) | 0.686(5) | 0.736(7) |
| R_{p}(\%) | 3.76 | 3.79 | 4.08 | 3.84 | 3.95 | 4.52 | 4.70 | 5.17 | 6.72 | ||
| R_{\text {wp }}(\%) | 4.78 | 4.84 | 5.27 | 4.88 | 5.10 | 5.98 | 6.31 | 6.75 | 9.45 | ||
| R_{\text {exp }}(\%) | 6.10 | 6.11 | 6.11 | 3.81 | 3.81 | 3.81 | 2.29 | 2.30 | 2.30 | ||
| R_{\text {Bragg }}(\%) | 5.53 | 5.75 | 6.54 | 4.70 | 5.82 | 6.90 | 7.49 | 9.00 | 12.0 | ||
| Direction: \mathrm{R}_{4}^{+}(0, \mathrm{a}, \mathrm{a}), \mathrm{R}_{5}^{+}(0, \mathrm{a},-\mathrm{a}), \mathrm{X}_{5}^{+}(0,0,0,-\mathrm{a}, 0,0), \mathrm{M}_{2}^{+}(\mathrm{a}, 0,0), \mathrm{M}_{3}^{+}(\mathrm{a}, 0,0) |