Bis(benzylammonium) lead iodide

Chemical Formula: C14H20N2PbI4
IUPAC: bis(benzylaminium) lead (II) iodide
Alternate Names: (BZA)2PbI4, Benzylammonium lead iodide, (C6H5CH2NH3)2PbI4, bis(benzylaminium) tetraiodoplumbate(II)
Organic: C7H10N
Inorganic: PbI4, lead iodide
Dimensionality: 2D n: 1
Formal Stoichiometry: C : 14 , H : 20 , N : 2 , Pb : 1 , I : 4
Atomic structure Verified

See all entries for this property (2 total)

Origin: experimental (T = 180.0 K)
Space group: P b c a
Lattice parameters

Crystal system: orthorhombic

a:9.1437 (±0.0002) Å
b:8.6684 (±0.0002) Å
c:28.5984 (±0.0005) Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 180.0 K
T. Schmitt, S. Bourelle, N. Tye, G. Soavi, A. D. Bond, S. Feldmann, B. Traore, C. Katan, J. Even, and S. E. Dutton, Control of Crystal Symmetry Breaking with Halogen-Substituted Benzylammonium in Layered Hybrid Metal-Halide Perovskites, J. Am. Chem. Soc. 142, 5060‑5067 (2020). doi: doi.org/10.1021/jacs.9b11809.
System description
Dimensionality: 2D n: 1
Sample type: single crystal

Starting materials: Benzylamine (BzA), PbI2, Aq. HI (57%), H3PO2 (50 %)

Product: Orange (BzA)2PbI4 crystals

Description: BzA (214.45 mg) was dissolved in Aq.HI (4.5 ml) treated with hypophosphorous acid (0.5 ml) as a stabilizer. A stoichiometric amount of PbI2 (461.01) was added to the above solution, stirred at 90 °C for 2 h, and cooled to room temperature at a rate of 1 K/hr to induce crystallization. All synthesis was performed at ambient conditions. The as-formed crystals were collected by suction, washed with diethyl ether and dried under vacuum.

Method: single crystal X-ray diffraction

Description: Single crystal X-ray data were collected on a Nonius Kappa CCD single-crystal diffractometer (MoKα, λ = 0.71073 Å) at 180 K.

T. Schmitt, S. Bourelle, N. Tye, G. Soavi, A. D. Bond, S. Feldmann, B. Traore, C. Katan, J. Even, and S. E. Dutton, Control of Crystal Symmetry Breaking with Halogen-Substituted Benzylammonium in Layered Hybrid Metal-Halide Perovskites, J. Am. Chem. Soc. 142, 5060‑5067 (2020). doi: doi.org/10.1021/jacs.9b11809.

Extraction method: Manually extracted from a publication
Entry added on: April 21, 2020, 12:46 p.m.
Entry added by: Manoj Kumar Jana Duke University
Last updated on: June 12, 2022, 5:44 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 746 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)
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, benzylamine hydrochloride

Product: 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. Benzylamine hydrochloride was then dissolved into another HI solution and also heated (2:1 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, 10:15 p.m.
Entry added by: Andrew Levin NREL
Last updated on: June 12, 2022, 6:50 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 1055 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)
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
Related data
This data set is directly linked to other data sets: See all related data

Starting materials: PbO, HI, H3PO2, benzylamine hydrochloride

Product: 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. Benzylamine hydrochloride was then dissolved into another HI solution and also heated (2:1 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, 10:17 p.m.
Entry added by: Andrew Levin NREL
Last updated on: June 12, 2022, 6:52 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 1056 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)
Band gap (optical, diffuse reflectance)

Crystal system: orthorhombic

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
Related data
This data set is directly linked to other data sets: See all related data

Starting materials: PbO, HI, H3PO2, benzylamine hydrochloride

Product: 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. Benzylamine hydrochloride was then dissolved into another HI solution and also heated (2:1 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, 10:17 p.m.
Entry added by: Andrew Levin NREL
Last updated on: June 12, 2022, 6:53 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 1057 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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