Crystal structure data and refinement results for {\mathrm{SrNd} M R u \mathrm{O}_{6}}(M=\mathrm{Zn}, \mathrm{Co}, \mathrm{Mg}, \mathrm{Ni}) from NPD at RT after the refinement of all modes. \mathrm{Sr} / \mathrm{Nd}(4 \mathrm{e}(x, y, z), o c c=0.5 / 0.5), M\left(2 \mathrm{ b}(0,0,1 / 2), B_{\text {iso }}=0.5 \AA^{2}\right., o c c=1), \operatorname{Ru}\left(2 \mathrm{a}(0,0,0), B_{i s o}=0.5 \AA^{2}, o c c=1\right), \mathrm{O}(4 \mathrm{e}(x, y, z), o c c=1). The B_{i s o} value for M and Ru cations was fixed in 0.5 \AA^{2} in order to guarantee the convergence of the refinement.
| \mathrm{SrNdZnRuO}_{6} | \mathrm{SrNdCoRuO}_{6} | \mathrm{SrNdMgRuO}_{6} | \mathrm{SrNdNiRuO}_{6} | ||
|---|---|---|---|---|---|
| Space group | P 2_{1} / n | P 2_{1} / n | P 2_{1} / n | P 2_{1} / n | |
| Sr/Nd | x | -0.0066(5) | -0.0073(6) | -0.0063(8) | -0.0053(9) |
| y | 0.4645(2) | 0.4688(3) | 0.4729(3) | 0.4697(3) | |
| z | 0.750(1) | 0.7516(1) | 0.750(1) | 0.756(1) | |
| B_{i s o}\left(\AA^{2}\right) | 0.27(2) | 0.39(2) | 0.31(2) | 0.55(3) | |
| O1 | x | -0.2771(7) | -0.286(1) | -0.287(1) | -0.272(1) |
| y | 0.2168(7) | 0.203(1) | 0.205(1) | 0.224(1) | |
| z | -0.0362(7) | -0.0369(8) | -0.0386(7) | -0.0286(7) | |
| B_{i s o}\left(\AA^{2}\right) | 0.71(2) | 0.71(2) | 0.65(2) | 0.61(2) | |
| O2 | x | -0.7982(7) | -0.781(1) | -0.776(1) | -0.790(1) |
| y | 0.2942(7) | 0.277(1) | 0.275(1) | 0.293(1) | |
| z | 0.0400(7) | 0.0339(8) | 0.0293(7) | 0.0396(7) | |
| B_{i s o}\left(\AA^{2}\right) | 0.71(2) | 0.71(2) | 0.65(2) | 0.61(2) | |
| O3 | x | 0.0753(4) | 0.0708(6) | 0.0721(6) | 0.0778(7) |
| y | 0.0128(3) | 0.0091(5) | 0.0090(5) | 0.0083(6) | |
| z | 0.7580(8) | 0.7588(9) | 0.754(1) | 0.759(1) | |
| B_{i s o}\left(\AA^{2}\right) | 0.71(2) | 0.71(2) | 0.65(2) | 0.61(2) | |
| a(\AA) | 5.5570(1) | 5.5428(2) | 5.5434(2) | 5.5301(2) | |
| b(\AA) | 5.5932(1) | 5.5550(2) | 5.5537(2) | 5.5388(2) | |
| c (Å) | 7.8647(2) | 7.8333(3) | 7.8361(3) | 7.8166(3) | |
| \beta\left({ }^{\circ}\right) | 90.013(8) | 90.044(7) | 90.052(6) | 90.015(8) | |
| V\left(\AA^{3}\right) | 244.45(1) | 241.19(1) | 241.24(1) | 239.42(1) | |
| R_{p}(\%) | 3.82 | 4.11 | 4.48 | 4.32 | |
| R_{w p}(\%) | 4.77 | 5.31 | 5.74 | 5.52 | |
| R_{\text {exp }}(\%) | 2.36 | 2.17 | 2.51 | 2.11 | |
| \chi^{2} | 4.08 | 5.98 | 5.23 | 6.84 | |
| R_{\text {Bragg }}(\%) | 6.33 | 7.31 | 8.32 | 6.79 |