Main bond distances ( \AA) and selected angles ( { }^{\circ}) for \mathrm{Sr}_{2} \mathrm{Co}_{1-x} \mathrm{Mg}_{x} \mathrm{TeO}_{6}(x=0.0,0.1,0.2 and 0.5) at room temperature. The values were obtained refining (a) all modes and (b) only the effectively acting mode.
| \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) | |
| \mathrm{Co} / \mathrm{MgO}_{6} octahedra | ||||||||
| \mathrm{Co} / \mathrm{Mg}-\mathrm{O} 1 | 2.069(3) \times 2 | 2.076(3) \times 2 | 2.067(3) \times 2 | 2.076(3) \times 2 | 2.027(1) \times 4 | 2.021(1) \times 4 | 2.020(1) \times 4 | 2.018(1) \times 4 |
| \mathrm{Co} / \mathrm{Mg}-\mathrm{O} 2 | 2.083(1) \times 2 | 2.077(1) \times 2 | 2.073(4) \times 2 | 2.075(4) \times 2 | 2.030(2) \times 2 | 2.027(2) \times 2 | 2.029(2) \times 2 | 2.029(2) \times 2 |
| \mathrm{Co} / \mathrm{Mg}-\mathrm{O} 3 | 2.077(3) \times 2 | 2.078(3) \times 2 | 2.081(3) \times 2 | 2.074(3) \times 2 | ||||
| Average distance | 2.076(1) | 2.077(1) | 2.074(1) | 2.075(1) | 2.026(3) | 2.023(3) | 2.023(6) | 2.022(6) |
| Predicted distance | 2.0985 | 2.0985 | 2.0985 | 2.0985 | 2.0985 | 2.0985 | 2.0985 | 2.0985 |
| \mathrm{TeO}_{6} octahedra | ||||||||
| Te-O1 | 1.932(3) \times 2 | 1.926(3) \times 2 | 1.927(3) \times 2 | 1.921(3) \times 2 | 1.977(1) \times 4 | 1.976(1) \times 4 | 1.975(1) \times 4 | 1.973(1) \times 4 |
| Te-O2 | 1.920(1) \times 2 | 1.927(1) \times 2 | 1.922(3) \times 2 | 1.923(3) \times 2 | 1.986(2) \times 2 | 1.983(2) \times 2 | 1.985(2) \times 2 | 1.985(2) \times 2 |
| Te-O3 | 1.927(3) \times 2 | 1.925(3) \times 2 | 1.919(4) \times 2 | 1.922(4) \times 2 | ||||
| Average distance | 1.926(1) | 1.926(1) | 1.923(1) | 1.922(1) | 1.981(6) | 1.979(6) | 1.978(6) | 1.977(6) |
| Predicted distance | 1.9170 | 1.9170 | 1.9170 | 1.9170 | 1.9170 | 1.9170 | 1.9170 | 1.9170 |
| \angle \mathrm{O} 1-\mathrm{Co} / \mathrm{Mg}-\mathrm{O} 2 | 89.9(4) | 89.8(2) | 89.8(4) | 90.0(2) | 89.9(1) | 89.9(2) | 89.9(2) | 89.9(2) |
| \angle \mathrm{O} 1-\mathrm{Co} / \mathrm{Mg}-\mathrm{O} 3 | 89.5(3) | 89.1(1) | 88.1(3) | 89.1(1) | 90.1(1) \times 2 | 90.1(2) \times 2 | 90.0(7) \times 2 | 90.0(7) \times 2 |
| \angle \mathrm{O} 2-\mathrm{Co} / \mathrm{Mg}-\mathrm{O} 3 | 89.8(3) | 89.7(2) | 89.2(4) | 90.0(2) | ||||
| \angle \mathrm{O} 1-\mathrm{Te}-\mathrm{O} 2 | 89.4(4) | 89.6(2) | 89.8(4) | 89.9(2) | 89.9(3) | 89.9(1) | 89.9(4) | 89.9(4) |
| \angle \mathrm{O} 1-\mathrm{Te}-\mathrm{O} 3 | 88.7(3) | 89.1(1) | 89.9(4) | 89.1(1) | 90.2(1) \times 2 | 90.2(1) \times 2 | 90.1(4) \times 2 | 90.1(4) \times 2 |
| \angle \mathrm{O} 2-\mathrm{Te}-\mathrm{O} 3 | 89.5(4) | 89.9(2) | 89.0(4) | 89.9(2) | ||||
| \angle \mathrm{Co} / \mathrm{Mg}-\mathrm{O} 1-\mathrm{Te} | 166.8(2) | 167.3(7) | 168.6(2) | 168.2(1) | 165.6(5) | 165.4(2) | 165.7(5) | 165.7(5) |
| \angle \mathrm{Co} / \mathrm{Mg}-\mathrm{O} 2-\mathrm{Te} | 163.8(2) | 163.7(5) | 164.6(2) | 164.1(1) | 159.6(2) \times 2 | 159.4(2) \times 2 | 159.6(8) \times 2 | 159.6(8) \times 2 |
| \angle \mathrm{Co} / \mathrm{Mg}-\mathrm{O} 3-\mathrm{Te} | 167.7(2) | 167.3(7) | 167.0(2) | 167.1(1) |