Bis(phenylethylammonium) lead iodide: atomic structure

Atomic structure
Origin: experimental (T = 100.0 K)
Space group: P 1
Lattice parameters

Crystal system: triclinic

a:32.3872 Å
b:8.6856 Å
c:8.6863 Å
α:89.446°
β:85.276°
γ:85.236°
Fixed parameters:
  • temperature = 100.0 K
D. B. Straus, N. Iotov, M. R. Gau, Q. Zhao, P. J. Carroll, and C. R. Kagan, Longer Cations Increase Energetic Disorder in Excitonic 2D Hybrid Perovskites, The Journal of Physical Chemistry Letters 10, 1198‑1205 (2019). doi: 10.1021/acs.jpclett.9b00247.
System description
Dimensionality: 2D n: 1
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Starting materials: HI (Sigma Aldrich, 57% w/w), chloroform (Fisher, HPLC grade), tributylphosphate (Acros Organics, 99+%), PbI2 (Strem, 99.999+%), phenylethylamine (PEA, Sigma-Aldrich, >99.5%), diethyl ether (Fisher, ACS grade, anhydrous, stabilized with BHT)

Product: orange crystals

Description: 7 ml Unstabilized HI was treated with 10% v/v solution of tributylphosphate in chloroform. The aqueous phase (HI) was extracted. PbI2 (.231 g) was dissolved in the HI solution by heating to 100º C under N2 flow. In it, 0.13 ml PEA is added. The reaction is then cooled to room temperature, at a constant rate of 2 ºC/h. Then, the mixture is cooled at 4ºC for 30 minutes, filtered, washed with diethyl ether, and dried overnight under vacuum at 50 °C.

Method: Single crystal X-Ray Diffraction

Description: SCXRD data are collected on a Bruker Kappa APEX II DUO diffractometer with a CCD area detector employing graphite-monochromated Mo Kα radiation (λ = 0.710 73 Å). Crystals for SCXRD measured at 100 K are cooled by an Oxford Cryostream.

D. B. Straus, N. Iotov, M. R. Gau, Q. Zhao, P. J. Carroll, and C. R. Kagan, Longer Cations Increase Energetic Disorder in Excitonic 2D Hybrid Perovskites, The Journal of Physical Chemistry Letters 10, 1198‑1205 (2019). doi: 10.1021/acs.jpclett.9b00247.

Extraction method: Manually extracted from a publication
Entry added on: July 30, 2020, 5:15 p.m.
Entry added by: Rebecca Lau Duke University
Last updated on: March 24, 2022, 8:15 p.m.
Last updated by: Rayan C Duke University

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Atomic coordinates



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