Crystal system: triclinic
| a: | 11.6124 Å |
| b: | 11.6388 Å |
| c: | 17.6156 Å |
| α: | 80.47199999° |
| β: | 74.30099999° |
| γ: | 89.96800001° |
Starting materials: PbBr2, PEABr, DMF, DMSO, Diethyl Ether, Chloroform
Product: (PEA)2PbBr4 single crystal
Description: PbBr2 and PEABr with molar ratio of 1:2 were dissolved into a mixed solvent of DMF and DMSO (30-60%) in a 20ml vial. The vial was put in a sealed larger vail with 40 ml antisolvent (diethyl ether or chloroform). After several days at room temperature, single crystal (PEA)2PbBr4 will be obtianed, which was rinsed with antisolvent for 3 times and dried at vacuum.
Method: Single crystal X-ray diffraction
Description: A P4 Bruker diffractometer with Bruker SMART 1 K CCD (charge-coupled device) detector and a rotating anode utilizing Mo KR radiation (λ = 0.710 73 Å) was used to measure SCXRD data. OLEX2 was used to fitting refinement of single-crystal structures.
Comment: CIF file availabe at supplymental material of the original paper
Code: FHI-aims
Level of theory: Density Functional Theory (DFT)
Exchange-correlation functional: PBE-TS
K-point grid: 4X4X3
Level of relativity: atomic ZORA
Basis set definition: intermediate