Bis(3-iodopropylammonium) lead iodide: atomic structure

Atomic structure Verified
Origin: experimental (T = 173.0 (±2.0) K)
Space group: P 2₁/c
Lattice parameters

Crystal system: monoclinic

a:14.0739 (±0.0015) Å
b:9.0379 (±0.001) Å
c:8.4723 (±0.001) Å
α:90°
β:99.246 (±0.005)°
γ:90°
Fixed parameters:
  • temperature = 173.0 (±2.0) K
A. Lemmerer and D. G. Billing, Effect of heteroatoms in the inorganic–organic layered perovskite-type hybrids [(ZCnH2nNH3)2PbI4], n = 2, 3, 4, 5, 6; Z = OH, Br and I; and [(H3NC2H4S2C2H4NH3)PbI4], CrystEngComm 12, 1290‑1301 (2010). doi: 10.1039/B917824D.
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: PbI2, HI(47%), propanolamine (HOC3H6NH2)

Product: Yellow crystals

Description: PbI2 (0.610 mmol; 0.281 g) was dissolved in 1.5 mL HI solution. Then HOC3H6NH2 (0.945 mmol; 0.071 g) was added and was dissolved by refluxing for 2 hours at 90 degrees Celsius. It is assumed that there was a substitution reaction that took place where the amine had an alcohol group substituted with an iodide atom. The solution was then cooled at 2 degrees Celsius per hour to room temperature, causing yellow crystals to precipitate.

Method: Single-crystal X-ray diffraction

Description: A Bruker SMART 1K CCD area detector diffractometer using Mo Kalpha radiation was used to measure SCXRD at 173 K. Omega-scans of width 0.3 degrees were used. The SAINT+ version 6.02 program was used for data reduction and the XPREP program was used for absorption corrections. SHELXS-97 was used to directly solve the structure. SHELXL-97 was used for refinement of the structure.

A. Lemmerer and D. G. Billing, Effect of heteroatoms in the inorganic–organic layered perovskite-type hybrids [(ZCnH2nNH3)2PbI4], n = 2, 3, 4, 5, 6; Z = OH, Br and I; and [(H3NC2H4S2C2H4NH3)PbI4], CrystEngComm 12, 1290‑1301 (2010). doi: 10.1039/B917824D.

Extraction method: Manually extracted from a publication
Entry added on: July 7, 2020, 11:56 p.m.
Entry added by: Andrew Levin NREL
Last updated on: July 4, 2022, 12:12 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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