Crystal system: monoclinic
| a: | 8.89519 (±0.00017) Å |
| b: | 8.16172 (±0.00017) Å |
| c: | 17.994 (±0.0004) Å |
| α: | 90° |
| β: | 94.8947 (±0.0019)° |
| γ: | 90° |
Crystal system: monoclinic
| a: | 8.89519 Å |
| b: | 8.16172 Å |
| c: | 35.987999 Å |
| α: | 90° |
| β: | 94.894699° |
| γ: | 90° |
Starting materials: PbI2, 2-BrPEA, aq. HI, methanol
Product: Small plate shape yellowish single crystals
Description: For crystal growth, they used slow evaporation method, where 0.125 mmol PbI2 and 0.25 mmol organic amine (2-BrPEA) were dissolved into the mixed solvent of 2.5 mL of aq HI solution and 2.5 mL of methanol. Then, they kept the solution in a N2 atmosphere. During the evaporation reaction, methanol evaporates slowly for over one week and yellow plate-shaped crystals generate. The obtained crystals were filtered and washed with ethyl ether and vacuum-dried.
Method: Single crystal X-ray diffraction
Comment: This is an experimentally characterized structure at 80K. The experimental data was used for the H-atom-only DFT-relaxation.
Code: FHI-aims
Level of theory: DFT
Exchange-correlation functional: PBE+TS with van der Waals correction
K-point grid: 5×5×2
Level of relativity: atomic ZORA with SOC
Comment: This is a H-atom-only DFT-relaxed structure. The DFT relaxations were exclusively performed for H atoms, while all other atoms (Pb, I, Br, N, and C) and experiment-derived lattice constants were kept fixed.