Phenethylammonium perfluorophenethylammonium lead iodide

Chemical Formula: C32H38N4F2Pb2I8
IUPAC: phenethanaminium perfluorophenethanaminium lead (II) iodide
Alternate Names: phenethanaminium perfluorophenethanaminium octaiodo diplumbate(II)), ((PEA)0.5(F[5]-PEA)0.5)2PbI4
Organic: C8H12N, F5C8H7N
Inorganic: Pb2I8, Lead iodide
Dimensionality: 2.5D n: 2
Formal Stoichiometry: C : 32 , H : 38 , N : 4 , F : 2 , Pb : 2 , I : 8
Atomic structure Verified
Origin: experimental (T = 302.0 (±2.0) K)
Space group: P -1
Lattice parameters

Crystal system: triclinic

a:12.2981 Å
b:12.3163 Å
c:17.2102 Å
α:83.575°
β:79.708°
γ:89.976°
Fixed parameters:
  • temperature = 302.0 (±2.0) K
J. Hu, I. Oswald, H. Hu, S. Stuard, M. M. Nahid, L. Yan, Z. Chen, H. Ade, J. Neilson, and W. You, Aryl-Perfluoroaryl Interaction in TwoDimensional Organic−Inorganic Hybrid Perovskites Boosts Stability and Photovoltaic Efficiency, ACS Materials Letters 1, 171‑176 (2019). doi: doi.org/10.1021/acsmaterialslett.9b00102.
System description
Dimensionality: 2.5D n: 2
Sample type: single crystal

Starting materials: n-Butanol, 57wt% stabilized HI (Alfa Aesar), perfluorophenethylammonium iodide (F5-PEAI; synthesized), phenethylammonium iodide (PEAI; synthesized)

Product: Yellow plate-like crystals

Description: In 0.5 ml n-Butanol and 0.1 ml 57wt% stabilized HI, 69.2 mg PbI2, 50.9 mg F5-PEAI and 37.4 mg PEAI were dissolved at 95 °C. The solution was slowly cooled down at 1 °C/h to room temperature and the solids were collected.

Method: Single crystal X-ray Diffraction

Description: Bruker D8 Quest ECO diffractometer equipped with a microfocus Mo K radiation source and Photon 50 CMOS half-plate detector was used for SCXRD data collection at room temperature.

J. Hu, I. Oswald, H. Hu, S. Stuard, M. M. Nahid, L. Yan, Z. Chen, H. Ade, J. Neilson, and W. You, Aryl-Perfluoroaryl Interaction in TwoDimensional Organic−Inorganic Hybrid Perovskites Boosts Stability and Photovoltaic Efficiency, ACS Materials Letters 1, 171‑176 (2019). doi: doi.org/10.1021/acsmaterialslett.9b00102.

Entry added on: Aug. 19, 2019, 12:24 p.m.
Entry added by: Jun Hu University of North Carolina at Chapel Hill
Last updated on: June 22, 2022, 9:45 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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Atomic coordinates



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