Table 1.
Unit-cell and thermal parameters for SrMo1−xMgxO3−δ (x = 0, 0.1 and 0.2) in the cubic Pm-3m (No. 221) space group, from neutron power diffraction (NPD) at RT. Sr is placed at the 1b (½, ½, ½), (Mo,Mg) at the 1a (0, 0, 0) and O1 at the 3d (½, 0, 0) position.
| SrMo1−xMgxO3−δ | x = 0 a | x = 0.1 | x = 0.2 |
|---|---|---|---|
| a (Å) | 3.97629(3) | 3.96948(1) | 3.96494(6) |
| V (Å3) | 62.869(7) | 62.546(1) | 62.332(2) |
| Sr 1b (½, ½, ½) | |||
| Biso (Å2) | 0.77(3) | 0.815(3) | 1.223(3) |
| focc | 1.00 | 1.00 | 1.00 |
| Mo/Mg 1a (0, 0, 0) | |||
| Biso (Å2) | 0.55(4) | 0.245(3) | 0.575(2) |
| Mo/Mg focc | 1.00 | 0.894(1)/0.108(1) | 0.744(1)/0.255(1) |
| O1 3d (½, 0, 0) | |||
| β11 * | - | 41(7) | 103(8) |
| β22 * | - | 172(5) | 219(5) |
| β33 * | - | 172(5) | 219(5) |
| Beq (Å2) | 0.75(10) | 0.81 | 1.14 |
| focc | 1.00 | 0.995(1) | 0.982(1) |
| Reliability factors | |||
| χ2 | - | 5.35 | 1.69 |
| Rp (%) | - | 3.97 | 4.64 |
| Rwp (%) | - | 5.17 | 6.22 |
| Rexp (%) | - | 2.23 | 4.76 |
| RBragg (%) | - | 2.84 | 2.70 |
| Distances (Å) | |||
| (Sr)–(O1) | - | 2.80684(3) | 2.80364(3) |
| (Mo/Mg)–(O1) | 1.98814(1) | 1.98474(2) | 1.98247(3) |
a Taken from [11]; * anisotropic betas (×104); β12 = β13 = β23 = 0.