T. Schmitt, S. Bourelle, N. Tye, G. Soavi, A. D. Bond, S. Feldmann, B. Traore, C. Katan, J. Even, and S. E. Dutton, Control of Crystal Symmetry Breaking with Halogen-Substituted Benzylammonium in Layered Hybrid Metal-Halide Perovskites, J. Am. Chem. Soc. 142, 5060‑5067 (2020). doi: doi.org/10.1021/jacs.9b11809.
Bis(benzylammonium) lead iodide: atomic structure Verified

See all entries for this property (2 total)

Origin: experimental (T = 180.0 K)
Space group: P b c a
Lattice parameters

Crystal system: orthorhombic

a:9.1437 (±0.0002) Å
b:8.6684 (±0.0002) Å
c:28.5984 (±0.0005) Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 180.0 K
T. Schmitt, S. Bourelle, N. Tye, G. Soavi, A. D. Bond, S. Feldmann, B. Traore, C. Katan, J. Even, and S. E. Dutton, Control of Crystal Symmetry Breaking with Halogen-Substituted Benzylammonium in Layered Hybrid Metal-Halide Perovskites, J. Am. Chem. Soc. 142, 5060‑5067 (2020). doi: doi.org/10.1021/jacs.9b11809.
System description
Dimensionality: D
Sample type: single crystal

Starting materials: Benzylamine (BzA), PbI2, Aq. HI (57%), H3PO2 (50 %)

Product: Orange (BzA)2PbI4 crystals

Description: BzA (214.45 mg) was dissolved in Aq.HI (4.5 ml) treated with hypophosphorous acid (0.5 ml) as a stabilizer. A stoichiometric amount of PbI2 (461.01) was added to the above solution, stirred at 90 °C for 2 h, and cooled to room temperature at a rate of 1 K/hr to induce crystallization. All synthesis was performed at ambient conditions. The as-formed crystals were collected by suction, washed with diethyl ether and dried under vacuum.

Method: single crystal X-ray diffraction

Description: Single crystal X-ray data were collected on a Nonius Kappa CCD single-crystal diffractometer (MoKα, λ = 0.71073 Å) at 180 K.

Extraction method: Manually extracted from a publication
Entry added on: April 21, 2020, 12:46 p.m.
Entry added by: Manoj Kumar Jana Duke University
Last updated on: June 12, 2022, 5:44 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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