Histammonium lead iodide

Chemical Formula: (C5H11N3)PbI4
IUPAC: 4-(2-ethanaminium)-1H-imidazol-3-ium lead (II) iodide
Alternate Names: (HA)PbI4, 4-(2-ethanaminium)-1H-imidazol-3-ium tetraiodoplumbate(II)
Organic: C5H11N3
Inorganic: PbI4, Lead iodide
Dimensionality: 2D n: 1
Formal Stoichiometry: C : 5 , H : 11 , N : 3 , Pb : 1 , I : 4
Atomic structure Verified

See all entries for this property (2 total)

Origin: experimental (T = 293.0 (±2.0) K)
Space group: P2(1)/n
Lattice parameters

Crystal system: monoclinic

a:8.9159 (±0.0007) Å
b:20.0335 (±0.0015) Å
c:8.9925 (±0.0006) Å
α:90°
β:91.875 (±0.006)°
γ:90°
Fixed parameters:
  • temperature = 293.0 (±2.0) K
L. Mao, H. Tsai, W. Nie, L. Ma, J. Im, C. C. Stoumpos, C. D. Malliakas, F. Hao, M. R. Wasielewski, A. D. Mohite, and M. G. Kanatzidis, Role of Organic Counterion in Lead- and Tin-Based Two-Dimensional Semiconducting Iodide Perovskites and Application in Planar Solar Cells, Chemistry of Materials 28, 7781‑7792 (2016). doi: 10.1021/acs.chemmater.6b03054.
System description
Dimensionality: 2D n: 1
Sample type: single crystal

Starting materials: PbO, HI, H3PO2, histamine dihydrochloride

Product: Dark orange plate-like crystals

Description: PbO powder was dissolved in a solution with HI and H3PO2 and heated while stirring for 20 minutes at 120 degrees Celsius. The solution became bright yellow. Histamine dihydrochloride was then dissolved into another HI solution and also heated (1:1 molar ratio to PbO). Then the latter solution was carefully layered on top of the PbI2 solution and dark orange crystals precipitated upon cooling.

Method: Single-crystal X-ray diffraction

Description: Either a STOE IPDS 2 or IPDS 2T diffractometer with Mo Kalpha radiation operated at 50 kV and 40 mA in a nitrogen atmosphere was used. Integration and absorption corrections were made with the STOE X-AREA programs. Structure was solved directly and refined with full-matrix least-squares on F2 with the OLEX2 program package.

L. Mao, H. Tsai, W. Nie, L. Ma, J. Im, C. C. Stoumpos, C. D. Malliakas, F. Hao, M. R. Wasielewski, A. D. Mohite, and M. G. Kanatzidis, Role of Organic Counterion in Lead- and Tin-Based Two-Dimensional Semiconducting Iodide Perovskites and Application in Planar Solar Cells, Chemistry of Materials 28, 7781‑7792 (2016). doi: 10.1021/acs.chemmater.6b03054.

Extraction method: Manually extracted from a publication
Entry added on: June 29, 2020, 9:43 p.m.
Entry added by: Andrew Levin NREL
Last updated on: June 12, 2022, 5:54 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 1046 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


Photoluminescence Verified
Origin: experimental (T = 298.0 K)
Space group: P2(1)/n
L. Mao, H. Tsai, W. Nie, L. Ma, J. Im, C. C. Stoumpos, C. D. Malliakas, F. Hao, M. R. Wasielewski, A. D. Mohite, and M. G. Kanatzidis, Role of Organic Counterion in Lead- and Tin-Based Two-Dimensional Semiconducting Iodide Perovskites and Application in Planar Solar Cells, Chemistry of Materials 28, 7781‑7792 (2016). doi: 10.1021/acs.chemmater.6b03054.
System description
Dimensionality: 2D n: 1
Sample type: single crystal

Starting materials: PbO, HI, H3PO2, histamine dihydrochloride

Product: Dark orange plate-like crystals

Description: PbO powder was dissolved in a solution with HI and H3PO2 and heated while stirring for 20 minutes at 120 degrees Celsius. The solution became bright yellow. Histamine dihydrochloride was then dissolved into another HI solution and also heated (1:1 molar ratio to PbO). Then the latter solution was carefully layered on top of the PbI2 solution and dark orange crystals precipitated upon cooling.

Method: Time-Resolved Photoluminescence Spectroscopy

Description: TR-PL was collected at room temperature using the Hamamatsu C4334 Steakscope streack camera system. The instrument response function is about 30 picoseconds and the temporal resolution after deconvolution fitting is about 10 picoseconds. 400 excitation pulses were generated at a high repetition rate from an ultrafast laser system.

Comment: Selected data: Time = 0.206 ns

L. Mao, H. Tsai, W. Nie, L. Ma, J. Im, C. C. Stoumpos, C. D. Malliakas, F. Hao, M. R. Wasielewski, A. D. Mohite, and M. G. Kanatzidis, Role of Organic Counterion in Lead- and Tin-Based Two-Dimensional Semiconducting Iodide Perovskites and Application in Planar Solar Cells, Chemistry of Materials 28, 7781‑7792 (2016). doi: 10.1021/acs.chemmater.6b03054.

Extraction method: Engauge digitizer
Entry added on: June 29, 2020, 9:47 p.m.
Entry added by: Andrew Levin NREL
Last updated on: June 12, 2022, 5:55 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 1047 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 spectrum Verified
Origin: experimental (T = 298.0 K)
Space group: P2(1)/n
L. Mao, H. Tsai, W. Nie, L. Ma, J. Im, C. C. Stoumpos, C. D. Malliakas, F. Hao, M. R. Wasielewski, A. D. Mohite, and M. G. Kanatzidis, Role of Organic Counterion in Lead- and Tin-Based Two-Dimensional Semiconducting Iodide Perovskites and Application in Planar Solar Cells, Chemistry of Materials 28, 7781‑7792 (2016). doi: 10.1021/acs.chemmater.6b03054.
System description
Dimensionality: 2D n: 1
Sample type: single crystal

Starting materials: PbO, HI, H3PO2, histamine dihydrochloride

Product: Dark orange plate-like crystals

Description: PbO powder was dissolved in a solution with HI and H3PO2 and heated while stirring for 20 minutes at 120 degrees Celsius. The solution became bright yellow. Histamine dihydrochloride was then dissolved into another HI solution and also heated (1:1 molar ratio to PbO). Then the latter solution was carefully layered on top of the PbI2 solution and dark orange crystals precipitated upon cooling.

Method: Diffuse Reflectance Spectra

Description: A Shimadzu UV-3600 UV-vis NIR spectrometer was used to measure optical diffuse reflectance at room temperature. BaSO4 was used as the 100% reflectance reference. Reflectance vs wavelength was used to get the absorption spectrum via the Kubelka-Munk equation, which was then used to extrapolate the optical band gaps.

L. Mao, H. Tsai, W. Nie, L. Ma, J. Im, C. C. Stoumpos, C. D. Malliakas, F. Hao, M. R. Wasielewski, A. D. Mohite, and M. G. Kanatzidis, Role of Organic Counterion in Lead- and Tin-Based Two-Dimensional Semiconducting Iodide Perovskites and Application in Planar Solar Cells, Chemistry of Materials 28, 7781‑7792 (2016). doi: 10.1021/acs.chemmater.6b03054.

Extraction method: Engauge digitizer
Entry added on: June 29, 2020, 9:48 p.m.
Entry added by: Andrew Levin NREL
Last updated on: June 12, 2022, 5:55 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 1048 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!

Band gap (optical, diffuse reflectance) Verified
Origin: experimental (T = 298.0 K)
Space group: P2(1)/n
Band gap (optical, diffuse reflectance)

Crystal system: monoclinic

Band gap (optical, diffuse reflectance), eV
Fixed parameters:
  • temperature = 298.0 K
L. Mao, H. Tsai, W. Nie, L. Ma, J. Im, C. C. Stoumpos, C. D. Malliakas, F. Hao, M. R. Wasielewski, A. D. Mohite, and M. G. Kanatzidis, Role of Organic Counterion in Lead- and Tin-Based Two-Dimensional Semiconducting Iodide Perovskites and Application in Planar Solar Cells, Chemistry of Materials 28, 7781‑7792 (2016). doi: 10.1021/acs.chemmater.6b03054.
System description
Dimensionality: 2D n: 1
Sample type: single crystal

Starting materials: PbO, HI, H3PO2, histamine dihydrochloride

Product: Dark orange plate-like crystals

Description: PbO powder was dissolved in a solution with HI and H3PO2 and heated while stirring for 20 minutes at 120 degrees Celsius. The solution became bright yellow. Histamine dihydrochloride was then dissolved into another HI solution and also heated (1:1 molar ratio to PbO). Then the latter solution was carefully layered on top of the PbI2 solution and dark orange crystals precipitated upon cooling.

Method: Diffuse Reflectance Spectra

Description: A Shimadzu UV-3600 UV-vis NIR spectrometer was used to measure optical diffuse reflectance at room temperature. BaSO4 was used as the 100% reflectance reference. Reflectance vs wavelength was used to get the absorption spectrum via the Kubelka-Munk equation, which was then used to extrapolate the optical band gaps.

L. Mao, H. Tsai, W. Nie, L. Ma, J. Im, C. C. Stoumpos, C. D. Malliakas, F. Hao, M. R. Wasielewski, A. D. Mohite, and M. G. Kanatzidis, Role of Organic Counterion in Lead- and Tin-Based Two-Dimensional Semiconducting Iodide Perovskites and Application in Planar Solar Cells, Chemistry of Materials 28, 7781‑7792 (2016). doi: 10.1021/acs.chemmater.6b03054.

Extraction method: Manually extracted from a publication
Entry added on: June 29, 2020, 9:52 p.m.
Entry added by: Andrew Levin NREL
Last updated on: June 12, 2022, 5:57 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 1049 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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