Crystal system: triclinic
| a: | 30.19840398 Å |
| b: | 12.28365202 Å |
| c: | 12.09478941 Å |
| α: | 90.02708598° |
| β: | 91.19171777° |
| γ: | 89.9709608° |
Code: FHI-aims
Level of theory: density functional theory
Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr
Level of relativity: with spin-orbit coupling
Crystal system: monoclinic
| a: | 29.7184 (±0.0013) Å |
| b: | 6.1756 (±0.0003) Å |
| c: | 12.247 (±0.0005) Å |
| α: | 90° |
| β: | 92.7847 (±0.001)° |
| γ: | 90° |
Starting materials: AE2T·HI, PbI2, HI, dimethylformamide
Product: red crystals
Description: First, a solution of PbI2 (3.7 mg) and AE2T·HI (4 mg) was cooled in 2 mL of aqueous HI (57 wt% in H2O, stabilized) and 0.6 mL of dimethylformamide in N2 atmosphere. The solution started from a temperature of 105º C and cooled to room temperature over a time period of 60 hours.
Comment: AE2T·HI was synthesized according to: Jana, M. K.; Janke, S. M.; Dirkes, D. J.; Dovletgeldi, S.; Liu, C.; Qin, X.; Gundogdu, K.; You, W.; Blum, V.; Mitzi, D. B. Direct Bandgap 2D Silver-Bismuth Iodide Double Perovskite: The Structure Directing Influence of an Oligothiophene Spacer Cation. J. Am. Chem. Soc. 2019, 141, 7955−7964.
Method: Single-crystal X-ray diffraction
Description: A Bruker APEX II CCD diffractometer at settings 50 kV and 30 mA with MoKα radiation (λ = 0.710 Å) was used to collect data. SAINT program was used to integrate data, and SADABS program was used to correct the absorption.