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.
See all entries for this property (3 total)
Crystal system: orthorhombic
| a: | 8.8764 |
| b: | 8.6925 |
| c: | 27.6014 |
| α: | 90° |
| β: | 90° |
| γ: | 90° |
Starting materials: PbI2; HI; C4H9NH2
Product: Orange single crystal
Description: PbI2 (0.217 g, 0.471 mmol) was dissolved in 3 ml of 47% HI in a sample vial. Thereafter, 0.074 g of C4H9NH2 (1.01 mmol) was added and the precipitate dissolved by refluxing for 2 h at 363 K. The solution was slowly cooled at 2 K h 1 to room temperature
Comment: Billing D G, Lemmerer A. Synthesis, characterization and phase transitions in the inorganic–organic layered perovskite-type hybrids [(CnH2n+ 1NH3) 2PbI4], n= 4, 5 and 6[J]. Acta Crystallographica Section B: Structural Science, 2007, 63(5): 735-747.
Method: X-ray diffraction analysis
Description: Diffraction data were collected using a Bruker Apex II CCD diffractometer (Bruker, 2005) equipped with graphite-monochromated Mo Kα radiation (lambda = 0.71073 Å). For experiments conducted at non-ambient temperatures, an Oxford Cryostream 700 was employed. Data reduction and unit cell refinement were performed using SAINT-PLUS (Bruker, 2004), and space groups were determined through systematic absences analyzed with XPREP (Bruker, 2004) and further validated by refinement results. Absorption corrections based on face-indexed data were applied to all crystals using XPREP (Bruker, 2004).
Comment: Billing D G, Lemmerer A. Synthesis, characterization and phase transitions in the inorganic–organic layered perovskite-type hybrids [(CnH2n+ 1NH3) 2PbI4], n= 4, 5 and 6[J]. Acta Crystallographica Section B: Structural Science, 2007, 63(5): 735-747.
Code: FHI-aims
Level of theory: Density Functional Theory (DFT)
Exchange-correlation functional: PBE-TS
K-point grid: 5X5X2
Level of relativity: atomic ZORA
Basis set definition: intermediate
See all entries for this property (3 total)
Crystal system: orthorhombic
| a: | 8.428 |
| b: | 8.986 |
| c: | 26.233 |
| α: | 90° |
| β: | 90° |
| γ: | 90° |
Starting materials: PbI2; HI; C4H9NH2
Product: Orange single crystal
Description: PbI2 (0.217 g, 0.471 mmol) was dissolved in 3 ml of 47% HI in a sample vial. Thereafter, 0.074 g of C4H9NH2 (1.01 mmol) was added and the precipitate dissolved by refluxing for 2 h at 363 K. The solution was slowly cooled at 2 K h 1 to room temperature
Comment: Billing D G, Lemmerer A. Synthesis, characterization and phase transitions in the inorganic–organic layered perovskite-type hybrids [(CnH2n+ 1NH3) 2PbI4], n= 4, 5 and 6[J]. Acta Crystallographica Section B: Structural Science, 2007, 63(5): 735-747.
Method: X-ray diffraction analysis
Description: Diffraction data were collected using a Bruker Apex II CCD diffractometer (Bruker, 2005) equipped with graphite-monochromated Mo Kα radiation (lambda = 0.71073 Å). For experiments conducted at non-ambient temperatures, an Oxford Cryostream 700 was employed. Data reduction and unit cell refinement were performed using SAINT-PLUS (Bruker, 2004), and space groups were determined through systematic absences analyzed with XPREP (Bruker, 2004) and further validated by refinement results. Absorption corrections based on face-indexed data were applied to all crystals using XPREP (Bruker, 2004).
Comment: Billing D G, Lemmerer A. Synthesis, characterization and phase transitions in the inorganic–organic layered perovskite-type hybrids [(CnH2n+ 1NH3) 2PbI4], n= 4, 5 and 6[J]. Acta Crystallographica Section B: Structural Science, 2007, 63(5): 735-747.
Code: FHI-aims
Level of theory: Density Functional Theory (DFT)
Exchange-correlation functional: PBE-TS
K-point grid: 5X5X2
Level of relativity: atomic ZORA
Basis set definition: intermediate
See all entries for this property (31 total)
Crystal system: triclinic
| a: | 8.7438 |
| b: | 8.751799676 |
| c: | 33.02799991 |
| α: | 84.63700065° |
| β: | 84.64000008° |
| γ: | 89.63800201° |
Starting materials: PbI2 (99.999% trace metal basis), HI (57 wt % in H2O, with hypophosphorous acid as stabilizer, assay 99.95%), CH3OH (>99.9%), 2-phenylethylamine (PEA, 99%)
Product: Red and laminar crystals
Description: Dissolve PbI2 (54.6 mg) in 0.5 mL of HI (57%). Place CH3OH (1 ml) on the top of the PbI2 solution. Add 0.030 mL of PEA liquid into the CH3OH layer. Crystals would form in the solution overnight.
Comment: K. Du, Q. Tu, X. Zhang, Q. Han, J. Liu, S. Zauscher, and D. Mitzi, Two-Dimensional Lead(II) Halide-Based Hybrid Perovskites Templated by Acene Alkylamines: Crystal Structures, Optical Properties, and Piezoelectricity, Inorganic Chemistry 56, 9291‑9302 (2017). doi: 10.1021/acs.inorgchem.7b01094.
Method: Single-crystal X-ray diffraction
Description: Single-crystal X-ray diffraction data were collected using a Bruker D8 ADVANCE Series II at room temperature. The crystal structures were solved and refined by Shelxl and Olex software.
Code: FHI-aims
Level of theory: Density Functional Theory (DFT)
Exchange-correlation functional: PBE-TS
K-point grid: 5X5X2
Level of relativity: atomic ZORA
Basis set definition: intermediate
Comment: This data type combines experimental X-ray diffraction data for heavy elements with a post-relaxation only of the hydrogen atom positions using DFT-PBE+vdW(TS), following the method described in Ref. doi: https://doi.org/10.1021/jacs.4c06287. Since heavy atom positions can be accurately determined using a careful XRD analysis, whereas H atom positions are harder to determine experimentally but highly accurate from theory in our benchmarks, we consider this data type the most accurate available atomic structure data type.