Hexamethylenimine lead bromide

Chemical Formula: C6H14NPbBr3
IUPAC: azepanium lead (II) bromide
Alternate Names: Hexamethylenimine tribromoplumbate(II), (hex)PbBr3, (C6H14N)PbBr3
Organic: C6H14N
Inorganic: PbBr3, Lead bromide
Dimensionality: 1D
Formal Stoichiometry: C : 6 , H : 14 , N : 1 , Pb : 1 , Br : 3
Atomic structure Verified
Origin: experimental (T = ≈250.0 K)
Space group: P 2₁
Lattice parameters

Crystal system: monoclinic

a:7.9457 (±0.0004) Å
b:16.1647 (±0.0009) Å
c:37.86 (±0.002) Å
α:90°
β:89.999 (±0.001)°
γ:90°
Fixed parameters:
  • temperature = ≈250.0 K
L. Mao, P. Guo, M. Kepenekian, I. Hadar, C. Katan, J. Even, R. Schaller, C. Stoumpos, and M. Kanatzidis, Structural Diversity in White-Light-Emitting Hybrid Lead Bromide Perovskites, Journal of the American Chemical Society 140, 13078‑13088 (2018). doi: 10.1021/jacs.8b08691.
System description
Dimensionality: 1D
Sample type: single crystal

Starting materials: PbBr2(98%), hexamethylenimine (98%), hydrobromic acid (ACS reagent, 48%)

Product: Colorless crystals

Description: Dissolve 1.10 g (3 mmol) of PbBr2 in 4 mL of HBr under heating and stirring at 122 °C (A). Add 1 mL of HBr into a separate vial of hexamethylenimine (297 mg, 3 mmol). Add the protonated hexamethylenimine solution into A under heating for 2 min and cool to room temperature.

Method: Single-crystal X-ray diffraction

Description: Data were collected using either Bruker DUO or Molly instrument with a Mo Kα IμS microfocus source (λ = 0.71073 Å) with MX Optics at 250 K. Post-processing using APEX3 software and OLEX2 program package.

Comment: Refer to Table S1. CIF file available at DOI link.

L. Mao, P. Guo, M. Kepenekian, I. Hadar, C. Katan, J. Even, R. Schaller, C. Stoumpos, and M. Kanatzidis, Structural Diversity in White-Light-Emitting Hybrid Lead Bromide Perovskites, Journal of the American Chemical Society 140, 13078‑13088 (2018). doi: 10.1021/jacs.8b08691.

Extraction method: Manual entry
Entry added on: Aug. 17, 2019, 9:44 p.m.
Entry added by: Xiaochen Du Duke University
Last updated on: June 22, 2022, 9:48 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 501 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


Band gap (optical, diffuse reflectance) Verified
Origin: experimental (T = 298.0 K)
Space group: P 2₁
Band gap (optical, diffuse reflectance)

Crystal system: monoclinic

Band gap (optical, diffuse reflectance), eV
Fixed parameters:
  • temperature = 298.0 K
L. Mao, P. Guo, M. Kepenekian, I. Hadar, C. Katan, J. Even, R. Schaller, C. Stoumpos, and M. Kanatzidis, Structural Diversity in White-Light-Emitting Hybrid Lead Bromide Perovskites, Journal of the American Chemical Society 140, 13078‑13088 (2018). doi: 10.1021/jacs.8b08691.
System description
Dimensionality: 1D
Sample type: unknown

Starting materials: PbBr2(98%), hexamethylenimine (98%), hydrobromic acid (ACS reagent, 48%)

Product: Colorless crystals

Description: Dissolve 1.10 g (3 mmol) of PbBr2 in 4 mL of HBr under heating and stirring at 122 °C (A). Add 1 mL of HBr into a separate vial of hexamethylenimine (297 mg, 3 mmol). Add the protonated hexamethylenimine solution into A under heating for 2 min and cool to room temperature.

Method: Diffuse reflectance spectroscopy

Description: First, perform optical diffuse reflectance using a Shimadzu UV-3600 UV−vis−NIR spectrometer operating in the 200−1000 nm region. Convert reflectance to absorption according to the Kubelka−Munk equation to estimate the band gap.

Comment: Refer to Table 1.

L. Mao, P. Guo, M. Kepenekian, I. Hadar, C. Katan, J. Even, R. Schaller, C. Stoumpos, and M. Kanatzidis, Structural Diversity in White-Light-Emitting Hybrid Lead Bromide Perovskites, Journal of the American Chemical Society 140, 13078‑13088 (2018). doi: 10.1021/jacs.8b08691.

Extraction method: Manual entry
Entry added on: Aug. 18, 2019, 3:09 p.m.
Entry added by: Xiaochen Du Duke University
Last updated on: June 22, 2022, 9:58 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 508 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!

Photoluminescence peak position
Origin: experimental
L. Mao, P. Guo, M. Kepenekian, I. Hadar, C. Katan, J. Even, R. Schaller, C. Stoumpos, and M. Kanatzidis, Structural Diversity in White-Light-Emitting Hybrid Lead Bromide Perovskites, Journal of the American Chemical Society 140, 13078‑13088 (2018). doi: 10.1021/jacs.8b08691.
System description
Dimensionality: 1D
Sample type: powder

Starting materials: PbBr2(98%), hexamethylenimine (98%), hydrobromic acid (ACS reagent, 48%)

Product: Colorless crystals

Description: Dissolve 1.10 g (3 mmol) of PbBr2 in 4 mL of HBr under heating and stirring at 122 °C (A). Add 1 mL of HBr into a separate vial of hexamethylenimine (297 mg, 3 mmol). Add the protonated hexamethylenimine solution into A under heating for 2 min and cool to room temperature.

Method: Steady-state photoluminescence

Description: Excite with 330 nm photons produced from an optical parametric amplifier, which is pumped by a Ti:sapphire amplifier with 800 nm output at 2 kHz repetition rate. Time-integrated photoluminescence spectra were captured with a CCD camera; time-resolved PL spectra were captured with a streak camera.

Comment: Refer to Table 2.

L. Mao, P. Guo, M. Kepenekian, I. Hadar, C. Katan, J. Even, R. Schaller, C. Stoumpos, and M. Kanatzidis, Structural Diversity in White-Light-Emitting Hybrid Lead Bromide Perovskites, Journal of the American Chemical Society 140, 13078‑13088 (2018). doi: 10.1021/jacs.8b08691.

Extraction method: Manual entry
Entry added on: Aug. 19, 2019, 11:54 a.m.
Entry added by: Xiaochen Du Duke University
Last updated on: Oct. 4, 2022, 10:57 a.m.
Last updated by: Harrison York Duke University

Download data
Data set ID: 515 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.