Bis(3-iodopropylammonium) lead iodide

Chemical Formula: C6H18N2PbI6
IUPAC: bis(3-iodopropylaminium) lead (II) iodide
Alternate Names: (I(CH2)3NH3)2PbI4, bis(3-iodopropylaminium) tetraiodoplumbate(II), Bis(PIA)PbI4, (IPA)2PbI4
Organic: C3H9NI
Inorganic: PbI4, Lead iodide
Dimensionality: 2D n: 1
Formal Stoichiometry: C : 6 , H : 18 , N : 2 , Pb : 1 , I : 6
Atomic structure Verified

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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

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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Data set ID: 1172 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

 

Atomic coordinates


Exciton binding energy
Origin: experimental
Space group: P 2₁/c
Exciton binding energy

Crystal system: monoclinic

Exciton binding energy, meV
X. Chen, H. Lu, K. Wang, Y. Zhai, V. Lunin, P. Sercel, and M. Beard, Tuning Spin-Polarized Lifetime in Two-Dimensional Metal−Halide Perovskite through Exciton Binding Energy, Journal of the American Chemical Society 143, 19438‑19445 (2021). doi: doi.org/10.1021/jacs.1c08514.
System description
Dimensionality: 2D n: 1
Sample type: powder
Related data
This data set is directly linked to other data sets: See all related data
X. Chen, H. Lu, K. Wang, Y. Zhai, V. Lunin, P. Sercel, and M. Beard, Tuning Spin-Polarized Lifetime in Two-Dimensional Metal−Halide Perovskite through Exciton Binding Energy, Journal of the American Chemical Society 143, 19438‑19445 (2021). doi: doi.org/10.1021/jacs.1c08514.

Extraction method: manual
Entry added on: Nov. 22, 2022, 10:56 a.m.
Entry added by: Harrison York Duke University
Last updated on: Nov. 29, 2022, 10:34 a.m.
Last updated by: Harrison York Duke University

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Data set ID: 2150 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Absorption (Kubelka−Munk)

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Origin: experimental (T = 298.0 K)
R. Chakraborty, T. Sheikh, and A. Nag, Iodine−Iodine Interactions Suppressing Phase Transitions of 2D Layered Hybrid (I-(CH2)n‐NH3)2PbI4 (n = 2−6) Perovskites, Chemistry of Materials 34, 288‑296 (2022). doi: 10.1021/acs.chemmater.1c03492.
System description
Dimensionality: 2D n: 1
Sample type: single crystal

Starting materials: PbO, HI (57% (w/w) in water), H3PO2 (50% (w/w) in water)

Product: yellow plate-like crystals

Description: 5 mmol PbO was dissolved in a solution of 40 mL HI and 5 mL of H3PO2 by sonicating in an ultrasonic bath sonicator for 10 min. The solution is cooled to ∼278 K using an ice−water bath. In this solution, 10 mmol H2N-(CH2)3-OH is added dropwise. The solution is stirred using a magnetic stirrer and heated for 30 min in an oil bath maintained at 383 K. After 30 min, the heating and stirring are stopped, and the solution is kept undisturbed. After 12 hours, the precipitated crystals are separated by filtration with diethyl ether and dried in air.

Method: Diffuse reflectance spectroscopy

Description: The spectrum was recorded using a Shimadzu UV3600 plus UV−vis−NIR spectrophotometer with BaSO4 powder as a reference of 100% reflectance. The reflectance signal is converted to absorbance using the Kubelka−Munk function.

R. Chakraborty, T. Sheikh, and A. Nag, Iodine−Iodine Interactions Suppressing Phase Transitions of 2D Layered Hybrid (I-(CH2)n‐NH3)2PbI4 (n = 2−6) Perovskites, Chemistry of Materials 34, 288‑296 (2022). doi: 10.1021/acs.chemmater.1c03492.

Entry added on: Feb. 24, 2023, 10:44 a.m.
Entry added by: Rayan C Duke University
Last updated on: Feb. 24, 2023, 10:45 a.m.
Last updated by: Rayan C Duke University

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Data set ID: 2254 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!


License

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