Bis(cyclohexylammonium) lead bromide

Chemical Formula: (C6H14N)2PbBr4
IUPAC: bis(cyclohexylaminium) lead (II) bromide
Alternate Names: (CHA)2PbBr4, bis(cyclohexylaminium) tetrabromoplumbate(II)
Organic: C6H14N
Inorganic: PbBr4, Lead bromide
Dimensionality: 2D n: 1
Formal Stoichiometry: C : 12 , H : 28 , N : 2 , Pb : 1 , Br : 4
Atomic structure Verified

See all entries for this property (3 total)

Origin: experimental (T = 173.0 (±2.0) K)
Space group: Cmc2(1)
Lattice parameters

Crystal system: orthorhombic

a:27.788 (±0.005) Å
b:8.6541 (±0.0014) Å
c:8.2367 (±0.0013) Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 173.0 (±2.0) K
D. G. Billing and A. Lemmerer, Inorganic–organic hybrid materials incorporating primary cyclic ammonium cations: The lead bromide and chloride series, CrystEngComm 11, 1549‑1562 (2009). doi: 10.1039/B819455F.
System description
Dimensionality: 2D n: 1
Sample type: single crystal

Starting materials: PbBr2, HBr, C6H11NH2

Product: Orange crystals

Description: PbBr2 was dissolved in an HBr solution. Then, the cyclic amine was added and immediately resulted in the precipitation of a solid, which was re-dissolved by refluxing for 1-12 hours. The solution was then cooled slowly to room temperature, causing 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 collect the SCXRD data. Omega-scans of width 0.3 degrees were used. The SAINT+ program, version 6.02, was used to perform data reduction and the XPREP program was used to perform face indexed absorption corrections. The SHELXS-97 program was used for solving the structure, and the SHELXL-97 program was used to refine it by full matrix least-squares minimization.

D. G. Billing and A. Lemmerer, Inorganic–organic hybrid materials incorporating primary cyclic ammonium cations: The lead bromide and chloride series, CrystEngComm 11, 1549‑1562 (2009). doi: 10.1039/B819455F.

Extraction method: Manually extracted from a publication
Entry added on: July 15, 2020, 11:08 p.m.
Entry added by: Andrew Levin NREL
Last updated on: Aug. 3, 2022, 11 a.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 1348 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


Dielectric permittivity Verified
Origin: experimental
H. Ye, W. Liao, C. Hu, Y. Zhang, Y. You, J. Mao, P. Li, and R. Xiong, Bandgap Engineering of Lead‐Halide Perovskite‐Type Ferroelectrics, Advanced Materials 28, 2579‑2586 (2016). doi: 10.1002/adma.201505224.
System description
Dimensionality: 2D n: 1
Sample type: single crystal

Starting materials: Cyclohexylammonium bromide, PbBr2, HBr

Product: large, pale-yellow crystals

Description: Cyclohexylammonium bromide (20 mmol, 3.60 g), and PbBr2 (10 mmol, 3.67 g) were dissolved in HBr aqueous solution (40%, 100 mL). A clear solution resulted after refluxing the mixture at 353 K for 3 hrs. Crystals of (CHA)2PbBr4 were obtained by cooling the solution at a rate of 0.125 K/h.

Method: Physical Properties Measurement

Description: Measured with precision impedance analyzer (Model: Agilent 4294A, Santa Clara, CA). Measured at 1 MHz.

H. Ye, W. Liao, C. Hu, Y. Zhang, Y. You, J. Mao, P. Li, and R. Xiong, Bandgap Engineering of Lead‐Halide Perovskite‐Type Ferroelectrics, Advanced Materials 28, 2579‑2586 (2016). doi: 10.1002/adma.201505224.

Extraction method: Engauge Digitizer
Entry added on: Aug. 6, 2020, 11:57 p.m.
Entry added by: Rebecca Lau Duke University
Last updated on: Aug. 22, 2022, 4:31 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 1610 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
H. Ye, W. Liao, C. Hu, Y. Zhang, Y. You, J. Mao, P. Li, and R. Xiong, Bandgap Engineering of Lead‐Halide Perovskite‐Type Ferroelectrics, Advanced Materials 28, 2579‑2586 (2016). doi: 10.1002/adma.201505224.
System description
Dimensionality: 2D n: 1
Sample type: bulk polycrystalline

Starting materials: Cyclohexylammonium bromide, PbBr2, HBr

Product: large, pale-yellow crystals

Description: Cyclohexylammonium bromide (20 mmol, 3.60 g), and PbBr2 (10 mmol, 3.67 g) were dissolved in HBr aqueous solution (40%, 100 mL). A clear solution resulted after refluxing the mixture at 353 K for 3 hrs. Crystals of (CHA)2PbBr4 were obtained by cooling the solution at a rate of 0.125 K/h.

Method: UV-vis absorption (diffuse reflectance)

H. Ye, W. Liao, C. Hu, Y. Zhang, Y. You, J. Mao, P. Li, and R. Xiong, Bandgap Engineering of Lead‐Halide Perovskite‐Type Ferroelectrics, Advanced Materials 28, 2579‑2586 (2016). doi: 10.1002/adma.201505224.

Extraction method: Manually extracted from a publication
Entry added on: Aug. 6, 2020, 11:59 p.m.
Entry added by: Rebecca Lau Duke University
Last updated on: Aug. 22, 2022, 4:36 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 1611 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)
H. Ye, W. Liao, C. Hu, Y. Zhang, Y. You, J. Mao, P. Li, and R. Xiong, Bandgap Engineering of Lead‐Halide Perovskite‐Type Ferroelectrics, Advanced Materials 28, 2579‑2586 (2016). doi: 10.1002/adma.201505224.
System description
Dimensionality: 2D n: 1
Sample type: single crystal

Starting materials: Cyclohexylammonium bromide, PbBr2, HBr

Product: large, pale-yellow crystals

Description: Cyclohexylammonium bromide (20 mmol, 3.60 g), and PbBr2 (10 mmol, 3.67 g) were dissolved in HBr aqueous solution (40%, 100 mL). A clear solution resulted after refluxing the mixture at 353 K for 3 hrs. Crystals of (CHA)2PbBr4 were obtained by cooling the solution at a rate of 0.125 K/h.

Method: UV-vis absorption (diffuse reflectance)

H. Ye, W. Liao, C. Hu, Y. Zhang, Y. You, J. Mao, P. Li, and R. Xiong, Bandgap Engineering of Lead‐Halide Perovskite‐Type Ferroelectrics, Advanced Materials 28, 2579‑2586 (2016). doi: 10.1002/adma.201505224.

Extraction method: Engauge Digitizer
Entry added on: Aug. 7, 2020, 12:27 a.m.
Entry added by: Rebecca Lau Duke University
Last updated on: Aug. 22, 2022, 4:38 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 1613 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.