Crystal system: triclinic
| a: | 11.615 (±0.0004) Å |
| b: | 11.6275 (±0.0005) Å |
| c: | 17.5751 (±0.0006) Å |
| α: | 99.547 (±0.001)° |
| β: | 105.724 (±0.001)° |
| γ: | 89.977 (±0.001)° |
Starting materials: Not stated.
Product: Crystals
Description: Grown at room temperature from a solution in N,Ndimethylformamide (DMF) using nitromethane as the poor solvent.
Method: X-ray diffraction
Description: Rigaku R-AXIS RAPID diffractometer with Mo Ka radiation. Refer to the first page of the paper for details.
Crystal system: triclinic
| a: | 11.55946617 Å |
| b: | 11.43048795 Å |
| c: | 17.38771533 Å |
| α: | 99.48506145° |
| β: | 106.2862311° |
| γ: | 89.99253023° |
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
Basis set definition: tight
Numerical accuracy: force convergence 5e-3 eV/AA
Comment: See Table S4 of Ref. https://doi.org/10.1021/acs.chemmater.1c04213 . This is the lowest-energy computationally assessed structure of (PEA)2PbBr4 in that paper. This structure is constructed based on the experimental (PEA)2PbBr4 published by Shibuya et al. (doi: 10.1107/S160053680903712X)
Crystal system: triclinic
| a: | 11.6124 Å |
| b: | 11.6388 Å |
| c: | 17.6156 Å |
| α: | 80.472° |
| β: | 74.301° |
| γ: | 89.968° |
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
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
Crystal system: triclinic
| a: | 11.56524001 Å |
| b: | 11.42983264 Å |
| c: | 17.39619126 Å |
| α: | 80.51636451° |
| β: | 73.72286124° |
| γ: | 89.9833554° |
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.)
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.)
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.)
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.)
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.)
Crystal system: triclinic
| a: | 34.77173445 Å |
| b: | 11.43273987 Å |
| c: | 11.55828542 Å |
| α: | 89.98937296° |
| β: | 106.2967478° |
| γ: | 99.49292321° |
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: 2*4*4
Basis set definition: tight
Numerical accuracy: force convergence 5e-3 eV/AA
Comment: This structure is constructed based on the experimental (PEA)2PbBr4 published by Shibuya et al. (doi: 10.1107/S160053680903712X). This structure is the same as Data ID 1890 - however, the a axis is chosen as the out of plane axis and the supercell is doubled (out of plane) compared to the experimental structure and compared to Data ID 1890.
Crystal system: triclinic
| a: | 11.72355567 Å |
| b: | 11.60903415 Å |
| c: | 32.86111038 Å |
| α: | 89.97165522° |
| β: | 84.12255457° |
| γ: | 90.31386573° |
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
Basis set definition: tight
Numerical accuracy: force convergence 5e-3 eV/AA
Comment: This is a hypothetical, computationally generated structure that is intentionally NOT consistent with the experimental structure of (PEA)2PbBr4. Rather, the organic molecule configuration of this structure is borrowed from (PEA)2PbI4 structure (data ID 1901) but inorganic component is PbBr4, then fully optimized.