See all entries for this property (11 total)
Crystal system: triclinic
| a: | 11.5536 (±0.0016) Å |
| b: | 11.5572 (±0.0015) Å |
| c: | 17.329 (±0.002) Å |
| α: | 73.839 (±0.004)° |
| β: | 80.371 (±0.004)° |
| γ: | 89.967 (±0.004)° |
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
See all entries for this property (11 total)
Crystal system: triclinic
| a: | 11.43413424 Å |
| b: | 11.56138393 Å |
| c: | 17.39635633 Å |
| α: | 73.75641751° |
| β: | 80.51208133° |
| γ: | 89.98270959° |
Code: FHI-aims
Level of theory: DFT
Exchange-correlation functional: PBE (with TS scheme to account for the Van der Waals effect)
K-point grid: 4*4*2
Numerical accuracy: force convergence 5e-3 eV/AA
Comment: See Table S4 of Ref. https://doi.org/10.1021/acs.chemmater.1c04213 . The original structure is constructed based on the experimental T= 100K (PEA)2PbBr4 published by Gong et al. (doi: 10.1038/s41563-018-0081-x.)
See all entries for this property (11 total)
Crystal system: triclinic
| a: | 11.4310808 Å |
| b: | 11.56478478 Å |
| c: | 17.3964985 Å |
| α: | 73.74468679° |
| β: | 80.52217906° |
| γ: | 89.99270188° |
Code: FHI-aims
Level of theory: DFT
Exchange-correlation functional: PBE (with TS scheme to account for the Van der Waals effect)
K-point grid: 4*4*2
Numerical accuracy: force convergence 5e-3 eV/AA
Comment: See Table S4 of Ref. https://doi.org/10.1021/acs.chemmater.1c04213 . This structure is constructed based on the experimental T= RT (PEA)2PbBr4 published by Gong et al. (doi: 10.1038/s41563-018-0081-x.)
See all entries for this property (11 total)
Crystal system: triclinic
| a: | 11.43322827 Å |
| b: | 11.56255008 Å |
| c: | 17.39628266 Å |
| α: | 73.75373478° |
| β: | 80.51383856° |
| γ: | 89.98389327° |
Code: FHI-aims
Level of theory: DFT
Exchange-correlation functional: PBE (with TS scheme to account for the Van der Waals effect)
K-point grid: 4*4*2
Numerical accuracy: force convergence 5e-3 eV/AA
Comment: See Table S4 of Ref. https://doi.org/10.1021/acs.chemmater.1c04213 . This structure is constructed based on the experimental T= RT (PEA)2PbBr4 published by Gong et al. (doi: 10.1038/s41563-018-0081-x.)
See all entries for this property (11 total)
Crystal system: triclinic
| a: | 11.43049797 Å |
| b: | 11.56526231 Å |
| c: | 17.39708298 Å |
| α: | 73.74465631° |
| β: | 80.52413115° |
| γ: | 89.9936934° |
Code: FHI-aims
Level of theory: DFT
Exchange-correlation functional: PBE (with TS scheme to account for the Van der Waals effect)
K-point grid: 4*4*2
Numerical accuracy: force convergence 5e-3 eV/AA
Comment: See Table S4 of Ref. https://doi.org/10.1021/acs.chemmater.1c04213 . The original structure is constructed based on the experimental T= 100K (PEA)2PbBr4 published by Gong et al. (doi: 10.1038/s41563-018-0081-x.)