See all entries for this property (11 total)
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)
See all entries for this property (11 total)
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.
See all entries for this property (27 total)
Crystal system: triclinic
| a: | 12.20369939 Å |
| b: | 12.0729374 Å |
| c: | 17.33412864 Å |
| α: | 100.0374291° |
| β: | 106.3909272° |
| γ: | 90.0081498° |
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)2PbI4. Rather, the organic molecule configuration of this structure is borrowed from (PEA)2PbBr4 structure (data ID 1890) but inorganic component is PbI4, then computationally fully optimized using DFT-PBE+TS.
Crystal system: triclinic
| a: | 12.19780429 Å |
| b: | 12.07413733 Å |
| c: | 34.6429016 Å |
| α: | 100.0464887° |
| β: | 106.3953437° |
| γ: | 90.00531275° |
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: The organic molecule configuration of this structure is borrowed from (PEA)2PbBr4 structure (data ID 1900). Structure published in Ref Table S11
Crystal system: triclinic
| a: | 34.681252 Å |
| b: | 11.691666 Å |
| c: | 11.826869 Å |
| α: | 89.975632° |
| β: | 106.064415° |
| γ: | 99.723991° |
Starting materials: N/A
Method: Method: DFT-PBE plus Tkatchenko Scheffler dispersion, fully optimized
Comment: Structure published in reference table S12
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: The organic molecule configuration of this structure is borrowed from (PEA)2PbBr4 structure (data ID 1900)
See all entries for this property (2 total)
Crystal system: triclinic
| a: | 34.770432 Å |
| b: | 11.554971 Å |
| c: | 11.691811 Å |
| α: | 89.984863° |
| β: | 106.218468° |
| γ: | 99.58844° |
Starting materials: N/A
Comment: Structure published in reference table S13 (lowest energy structure)
Method: Manual entry, Method: DFT-PBE plus Tkatchenko Scheffler dispersion, fully optimized
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: The organic molecule configuration of this structure is borrowed from (PEA)2PbBr4 structure (data ID 1900)
See all entries for this property (2 total)
Crystal system: triclinic
| a: | 34.727303 Å |
| b: | 11.540841 Å |
| c: | 11.748095 Å |
| α: | 89.992363° |
| β: | 106.562866° |
| γ: | 99.568001° |
Starting materials: N/A
Comment: Structure published in reference table S14 (second lowest energy structure)
Method: Manual entry
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: The organic molecule configuration of this structure is borrowed from (PEA)2PbBr4 structure (data ID 1900)
See all entries for this property (11 total)
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.