Crystal system: monoclinic
| a: | 28.951 Å |
| b: | 6.0992 Å |
| c: | 11.9821 Å |
| α: | 90° |
| β: | 92.266° |
| γ: | 90° |
Starting materials: [AE2T].2HI (synthesized), BiI3, AgI, hydriodic acid (58 wt. % in H2O)
Product: dark red [AE2T]2AgBiI8 single crystals
Description: Stoichiometric quantities of [AE2T].2HI (7.8 μmoles), BiI3 (3.9 μmoles) and AgI (3.9 μmoles) were dissolved in a mixture of 0.5 ml hydriodic acid (58 wt. % in H2O) and 2 ml deionized water at 100° C for 30 min. The solution was then slowly cooled to room temperature over 60 hrs. The as-obtained dark red crystals (~ 82 % yield) were filtered, washed with copious amounts of diethyl ether, dried in vacuum and stored in a N2 glove box for further characterization.
Method: Single crystal X-ray diffraction
Description: SC-XRD was performed with Mo-Kα radiation (λ=0.710 Å) using a Bruker APEX II CCD diffractometer operating at 50 kV and 30 mA.
Crystal system: monoclinic
| a: | 29.3654 Å |
| b: | 6.1473 Å |
| c: | 12.0494 Å |
| α: | 90° |
| β: | 92.7321° |
| γ: | 90° |
Starting materials: [AE2T].2HI (synthesized), BiI3, AgI, hydriodic acid (58 wt. % in H2O)
Product: dark red [AE2T]2AgBiI8 single crystals
Description: Stoichiometric quantities of [AE2T].2HI (7.8 μmoles), BiI3 (3.9 μmoles) and AgI (3.9 μmoles) were dissolved in a mixture of 0.5 ml hydriodic acid (58 wt. % in H2O) and 2 ml deionized water at 100° C for 30 min. The solution was then slowly cooled to room temperature over 60 hrs. The as-obtained dark red crystals (~ 82 % yield) were filtered, washed with copious amounts of diethyl ether, dried in vacuum and stored in a N2 glove box for further characterization.
Method: Single crystal X-ray diffraction
Description: SC-XRD was performed with Mo-Kα radiation (λ=0.710 Å) using a Bruker APEX II CCD diffractometer operating at 50 kV and 30 mA.
Crystal system: orthorhombic
| a: | 29.76972568 Å |
| b: | 12.14724006 Å |
| c: | 11.93992253 Å |
| α: | 89.98624192° |
| β: | 90.88085285° |
| γ: | 89.62612599° |
Code: FHI-aims
Level of theory: DFT
Exchange-correlation functional: PBE+TS
K-point grid: 2x5x5
Level of relativity: atomic ZORA
Basis set definition: NAO
Numerical accuracy: 0.005 eV/Angstrom