Open Access
Table 1
Crystallographic information from single-crystal XRD refinements at 300 K
| Parameters | Values |
| Formula | Cs3Bi2I9 |
| Molar mass (g/mol) | 1958.79 |
| Crystal size (mm3) | 0.04×0.08×0.12 |
| Crystal system | Hexagonal |
| Space group | P63/mmc |
| T (K) | 300 |
| a (Å) | 8.3793(2) |
| b (Å) | 8.3793(2) |
| c (Å) | 21.1104(10) |
| α (°) | 90 |
| β (°) | 90 |
| γ (°) | 120 |
| V (Å3) | 1283.64 |
| Z | 2 |
| Dcalcd (kg/m3) | 5.068 |
| F (000) | 1616 |
| μ (mm−1) | 28.686 |
| θ range (°) | 2.81–27.39 |
| Reflections collected | 5838 |
| Independent reflections (Rint) | 607 |
| Reflections observed [I > 2σ(I)] | 597 |
| Data/restraints/parameters | 607/0/19 |
| R1, wR2 (I > 2σ(I)) | 0.0416, 0.0861 |
| R1, wR2 (all data) | 0.0427, 0.0865 |
| GooF on F2 | 1.297 |
| Δρmax, Δρmin (e/Å3) | 2.444/−2.280 |
| Position x/y/z of Cs2b | 0.00000/0.00000/0.25000 |
| Position x/y/z of Cs4f | 0.66667/0.33333/0.41869 |
| Position x/y/z of Bi4f | 0.33333/0.66667/0.34548 |
| Position x/y/z of I6h | 0.50746/0.49254/0.25000 |
| Position x/y/z of I12k | 0.66667/0.33333/0.41869 |
| Mean-square displacements U11/U22/U33/U12/U13/U23 of Cs2b (Å2) | 0.0423/0.0423/0.0625/0/0/0.0212 |
| Mean-square displacements U11/U22/U33/U12/U13/U23 of Cs4f (Å2) | 0.0468/0.0468/0.0477/0/0/0.0234 |
| Mean-square displacements U11/U22/U33/U12/U13/U23 of Bi4f (Å2) | 0.0203/0.0203/0.0219/0/0/0.01016 |
| Mean-square displacements U11/U22/U33/U12/U13/U23 of I6h (Å2) | 0.0379/0.0379/0.0384/0/0/0.0300 |
| Mean-square displacements U11/U22/U33/U12/U13/U23 of I12k (Å2) | 0.0341/0.0483/0.0459/0.0097/0.0195/0.0170 |
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.