Pyrazoliumethylammonium lead iodide

Chemical Formula: C20H52I20N12O4Pb6
IUPAC: 1-(2-ethanaminium)-1H-pyrazol-2-ium
Alternate Names: (PyrzEA)[Pb2I6]
Organic: C5H13N3
Inorganic: Pb2I6, Lead iodide
Dimensionality: 2.5D n: 2
Formal Stoichiometry: C : 20 , H : 52 , I : 20 , N : 12 , O : 4 , Pb : 6
Atomic structure Verified
Origin: experimental (T = 100.0 (±2.0) K)
Space group: C12/c1
Lattice parameters

Crystal system: monoclinic

a:20.6609 (±0.0006) Å
b:8.9123 (±0.0003) Å
c:22.7613 (±0.0006) Å
α:90°
β:115.7582 (±0.001)°
γ:90°
Fixed parameters:
  • temperature = 100.0 (±2.0) K
B. Febriansyah, T. M. Koh, Y. Lekina, N. F. Jamaludin, A. Bruno, R. Ganguly, Z. X. Shen, S. G. Mhaisalkar, and J. England, Improved Photovoltaic Efficiency and Amplified Photocurrent Generation in Mesoporous n = 1 Two-Dimensional Lead−Iodide Perovskite Solar Cells, Chemistry of Materials 31, 890‑898 (2019). doi: 10.1021/acs.chemmater.8b04064.
System description
Dimensionality: 2.5D n: 2
Sample type: single crystal

Starting materials: PyrzEAI, PbI2, HI

Product: yellow prism

Description: PipEAI was purchased from Sigma Aldrich. Then, stoichiometric amounts of PbI2 (purchased from Sigma Aldrich) and PyrzEAI were added to concentrated stabilized aqueous HI. The concentration of the solution was maintained at 0.25-0.30M of Pb2+. The solution was heated at 140ºC and stirred for an hour. The resulting clear solution was cooled slowly to room temperature.

Method: Single Crystal X-ray Diffraction

Description: Data was collected with a BrukerX8 CCD area detector diffractometer, with Mo Kα radiation (0.71073Å) at 100 K. SAINT and SADABS packages were used for data reduction and absorption corrections, respectively.

B. Febriansyah, T. M. Koh, Y. Lekina, N. F. Jamaludin, A. Bruno, R. Ganguly, Z. X. Shen, S. G. Mhaisalkar, and J. England, Improved Photovoltaic Efficiency and Amplified Photocurrent Generation in Mesoporous n = 1 Two-Dimensional Lead−Iodide Perovskite Solar Cells, Chemistry of Materials 31, 890‑898 (2019). doi: 10.1021/acs.chemmater.8b04064.

Extraction method: Manually extracted from a publication
Entry added on: July 23, 2020, 11:26 p.m.
Entry added by: Rebecca Lau Duke University
Last updated on: April 3, 2022, 4:57 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 1498 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


Absorption spectrum Verified
Origin: experimental
B. Febriansyah, T. M. Koh, Y. Lekina, N. F. Jamaludin, A. Bruno, R. Ganguly, Z. X. Shen, S. G. Mhaisalkar, and J. England, Improved Photovoltaic Efficiency and Amplified Photocurrent Generation in Mesoporous n = 1 Two-Dimensional Lead−Iodide Perovskite Solar Cells, Chemistry of Materials 31, 890‑898 (2019). doi: 10.1021/acs.chemmater.8b04064.
System description
Dimensionality: 2.5D n: 2
Sample type: film

Starting materials: N/A

Description: Thin films were prepared by dissolving (PyrzEA)[Pb2I6] (0.50M) in DMF and was spin-coated onto glass substrates at 3000 rpm for 30 s. The films were then heated to 130ºC for 10 minutes.

Method: UV-Vis absorption

Description: Data was collected with a SHIMADZU UV-3600 spectrophotometer and an integrated sphere (ISR-3100) in the wavelength range 300-800 nm.

B. Febriansyah, T. M. Koh, Y. Lekina, N. F. Jamaludin, A. Bruno, R. Ganguly, Z. X. Shen, S. G. Mhaisalkar, and J. England, Improved Photovoltaic Efficiency and Amplified Photocurrent Generation in Mesoporous n = 1 Two-Dimensional Lead−Iodide Perovskite Solar Cells, Chemistry of Materials 31, 890‑898 (2019). doi: 10.1021/acs.chemmater.8b04064.

Extraction method: Engauge Digitizer
Entry added on: July 23, 2020, 11:41 p.m.
Entry added by: Rebecca Lau Duke University
Last updated on: April 3, 2022, 6:21 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 1500 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

All data is available under the Creative Commons license with attribution clause, described here and, in its full text, here.