Crystal system: orthorhombic
| a: | 33.3529 (±0.0007) Å |
| b: | 8.1466 (±0.0002) Å |
| c: | 8.1232 (±0.0002) Å |
| α: | 90° |
| β: | 90° |
| γ: | 90° |
Starting materials: PbBr2 (99.999% trace metal basis), phenylmethylamine (PMA, >99.0%), HBr (48 wt % in H2O, assay >99.99%), CH3OH (>99.9%)
Product: Colorless and laminar crystals.
Description: Dissolve PbBr2 (50.3 mg) in 0.5 mL of HBr (48%). Place CH3OH (1 ml) on the top of the PbBr2 solution. Add 0.030 mL of PMA liquid into the CH3OH layer. Expect to form crystals in the solution overnight.
Method: Single-crystal X-ray diffraction
Description: Single-crystal X-ray diffraction data were collected using a Bruker D8 ADVANCE Series II at room temperature. The crystal structures were solved and refined by Shelxl and Olex software.
Crystal system: tetragonal
| a: | 33.09384291 Å |
| b: | 8.117196858 Å |
| c: | 7.939417403 Å |
| α: | 89.99905266° |
| β: | 89.99117296° |
| γ: | 90.00045932° |
Code: FHI-aims
Level of theory: Density Functional Theory (DFT)
Exchange-correlation functional: PBE+TS
K-point grid: 2x5x5
Level of relativity: atomic ZORA
Basis set definition: intermediate