Table 2. Details of the crystal structure refinements of the test samples orthoenstatite (Mg1.93,Fe0.06)(Si1.93,Al0.06)O6 and CoSb3 .
Atomic displacement parameters of the cations were refined with anisotropic approximation. For additional information on the crystal structures and refinement parameters we refer the reader to the CIFs in the supporting information.
| Crystallographic data | ||
| Chemical formula | (Mg1.94Fe0.067)(Si1.93Al0.067)O6 | CoSb3 |
| M r | 202.9 | 424.2 |
| Crystal system, space group | Orthorhombic, Pbca | Cubic, Im3 |
| Temperature (K) | 293 | 293 |
| a, b, c (Å) | 5.1815 (2), 18.2321 (11), 8.8085 (5) | 9.0360 (1) |
| V (Å3) | 832.14 (8) | 737.78 (1) |
| Z | 8 | 8 |
| Radiation type | Synchrotron, λ = 0.483 Å | Synchrotron, λ = 0.483 Å |
| μ (mm−1) | 0.44 | 8.83 |
| Crystal size (µm3) | 4 × 4 × 2 | 3 × 3 × 2 |
| Data collection | ||
| Diffractometer | Single-circle (ω) diffractometer | |
| Absorption correction | Multi-scan, CrysAlis PRO 1.171.40.67a (Rigaku, 2019 ▸), empirical absorption correction using spherical harmonics, implemented in the SCALE3 ABSPACK scaling algorithm | |
| T min, T max | 0.824, 1 | 0.888, 1 |
| No. of measured, independent and observed [I > 2σ(I)] reflections | 1072, 454, 409 | 490, 133, 121 |
| R int | 0.017 | 0.016 |
| (sin θ/λ)max (Å−1) | 0.652 | 0.645 |
| Refinement | ||
| R[F 2 > 2σ(F 2)], wR(F 2) | 0.025, 0.039 | 0.012, 0.043 |
| No. of reflections | 454 | 133 |
| No. of parameters | 61 | 9 |
| Δρmax, Δρmin (e Å−3) | 0.58, −0.62 | 1.28, −1.03 |