Crystal structure data and refinement results for \mathrm{Sr}_{2} \mathrm{Co}_{1-x} \mathrm{Mg}_{x} \mathrm{TeO}_{6}(x=0.0,0.1,0.2 and 0.5) from NPD at room-temperature after the refinement of (a) all modes and (b) only the effectively acting mode. \mathrm{Co} / \mathrm{Mg}(2 \mathrm{ b}(0,0,1 / 2)), \mathrm{Te}(2 \mathrm{a}(0,0,0))
| \mathrm{Sr}_{2} \mathrm{CoTeO}_{6} | \mathrm{Sr}_{2} \mathrm{Co}_{0.9} \mathrm{Mg}_{0.1} \mathrm{TeO}_{6} | \mathrm{Sr}_{2} \mathrm{Co}_{0.8} \mathrm{Mg}_{0.2} \mathrm{TeO}_{6} | \mathrm{Sr}_{2} \mathrm{Co}_{0.5} \mathrm{Mg}_{0.5} \mathrm{TeO}_{6} | ||||||
|---|---|---|---|---|---|---|---|---|---|
| P 2_{1} / n-NPD | P 2_{1} / n-NPD | I2/m-XRPD | I2/m-XRPD | ||||||
| (a) | (b) | (a) | (b) | (a) | (b) | (a) | (b) | ||
| t | 0.9758 | 0.9763 | 0.9769 | 0.9787 | |||||
| Sr | x | -0.0003(4) | 0.0000 | -0.0015(4) | 0.0000 | 0.001(3) | 0.0000 | 0.006(5) | 0.00000 |
| y | 0.5003(1) | 0.5003(1) | 0.4970(1) | 0.4976(1) | 1/2 | 1/2 | 1/2 | 1/2 | |
| z | 0.2492(7) | 0.2500 | 0.2521(1) | 0.2500 | -0.7533(7) | -0.75000 | -0.7553(12) | -0.75000 | |
| B_{i s o}\left(\AA^{2}\right) | 1.02(3) | 1.03(3) | 1.03(2) | 1.07(2) | 0.94(2) | 0.94(2) | 0.97(3) | 0.97(3) | |
| O1 | x | -0.7460(7) | -0.7477(3) | -0.7721(1) | -0.7680(3) | 0.223(4) | 0.24714 | 0.235(6) | 0.24714 |
| y | 0.2285(7) | 0.2286(3) | 0.2536(1) | 0.2486(3) | 0.271(4) | 0.24714 | 0.271(6) | 0.24714 | |
| z | -0.0238(1) | -0.0251(1) | -0.0271(1) | -0.0247(1) | -0.023(4) | -0.0301(1) | -0.017(7) | -0.0300(2) | |
| B_{\text {iso }}\left(\AA^{2}\right) | 1.06(1) | 1.06(3) | 1.32(1) | 1.32(1) | 1.06 | 1.06 | 1.06 | 1.06 | |
| O2 | x | -0.4503(3) | -0.4497(2) | -0.4533(4) | -0.4533(2) | 0.057(7) | 0.060(2) | 0.075(1) | 0.060(4) |
| y | 0.5008(1) | 0.5008(1) | 0.4973(1) | 0.4984(2) | 0 | 0.00000 | 0 | 0 | |
| z | -0.2604(5) | -0.2595(2) | -0.2596(5) | -0.2597(1) | -0.743(4) | -0.7528 | -0.748(6) | -0.75286 | |
| B_{i s o}\left(\AA^{2}\right) | 1.06(1) | 1.06(3) | 1.32(1) | 1.32(1) | 1.06 | 1.06 | 1.06 | 1.06 | |
| O3 | x | -0.2294(7) | -0.2286(3) | -0.2437(1) | -0.2486(3) | ||||
| y | 0.2518(7) | 0.2523(3) | 0.2359(1) | 0.2320(3) | |||||
| z | 0.0267(1) | 0.0251(8) | 0.0242(1) | 0.0246(1) | |||||
| B_{\text {iso }}\left(\AA^{2}\right) | 1.06(1) | 1.06(3) | 1.32(2) | 1.32(2) | |||||
| Te | B_{i s o}\left(\AA^{2}\right) | 0.76(2) | 0.77(3) | 0.74(3) | 0.79(3) | 1.62(2) | 1.62(2) | 1.56(1) | 1.56(1) |
| \mathrm{Co} / \mathrm{Mg} | B_{i s o}\left(\AA^{2}\right) | 0.76(2) | 0.77(3) | 0.74(3) | 0.79(3) | 1.62(2) | 1.62(2) | 1.56(1) | 1.56(1) |
| a (Å) | 5.6434(1) | 5.6434(1) | 5.6417(1) | 5.6417(1) | 5.6302(4) | 5.6304(3) | 5.6230(1) | 5.6230(1) | |
| b (Å) | 5.6091(1) | 5.6091(1) | 5.6074(1) | 5.6074(1) | 5.5986(4) | 5.5988(4) | 5.5968(1) | 5.5968(1) | |
| c(\AA) | 7.9271(2) | 7.9270(2) | 7.9213(1) | 7.9213(1) | 7.9078(5) | 7.9078(5) | 7.9060(1) | 7.9060(1) | |
| \beta\left({ }^{\circ}\right) | 89.950(4) | 89.950(1) | 89.952(4) | 89.950(4) | 89.985(6) | 89.985(6) | 89.985(1) | 89.985(1) | |
| V\left(\AA^{3}\right) | 250.92(1) | 250.92(1) | 250.93(1) | 250.93(1) | 249.28(3) | 249.28(2) | 248.83(1) | 248.83(1) | |
| R_{p}(\%) | 4.07 | 4.08 | 4.11 | 4.48 | 8.5 | 8.9 | 7.6 | 8.02 | |
| R_{w p}(\%) | 5.23 | 5.25 | 5.31 | 5.80 | 7.5 | 7.9 | 6.2 | 7.1 | |
| R_{\text {exp }}(\%) | 1.72 | 1.72 | 2.17 | 1.66 | 5.66 | 5.68 | 4.82 | 4.83 | |
| \chi^{2} | 6.25 | 6.31 | 5.98 | 6.06 | 6.57 | 6.93 | 11.3 | 11.2 | |
| R_{\text {Bragg }} | 4.31 | 4.97 | 7.31 | 4.48 | 8.90 | 8.97 | 4.97 | 4.54 |