Bis(2-bromoethylammonium) lead iodide

Chemical Formula: C4H14N2Br2PbI4
IUPAC: bis(2-bromoethylaminium) lead (II) iodide
Alternate Names: 2-bromoethylammonium lead iodide, (Br(CH2)2NH3)2PbI4, bis(2-bromoethylaminium) tetraiodoplumbate(II)
Organic: C2H7NBr
Inorganic: PbI4, Lead iodide
Dimensionality: 2D n: 1
Formal Stoichiometry: C : 4 , H : 14 , N : 2 , Br : 2 , Pb : 1 , I : 4
Atomic structure Verified

See all entries for this property (2 total)

Origin: experimental (T = 173.0 (±2.0) K)
Space group: P n m a
Lattice parameters

Crystal system: orthorhombic

a:12.8543 (±0.0007) Å
b:20.7714 (±0.0013) Å
c:6.4866 (±0.0004) Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 173.0 (±2.0) K
A. Lemmerer and D. G. Billing, Effect of heteroatoms in the inorganic–organic layered perovskite-type hybrids [(ZCnH2nNH3)2PbI4], n = 2, 3, 4, 5, 6; Z = OH, Br and I; and [(H3NC2H4S2C2H4NH3)PbI4], CrystEngComm 12, 1290‑1301 (2010). doi: 10.1039/B917824D.
System description
Dimensionality: 2D n: 1
Sample type: single crystal

Starting materials: PbI2, HI, BrC2H4NH2·HBr

Product: Red crystals

Description: PbI2 (0.113 mmol; 0.052 g) was dissolved in 2 mL HI solution. Then BrC2H4NH2·HBr (0.376 mmol; 0.077 g) was added. The precipitate was dissolved at room temperature via ultrasound. The solution was then cooled in a fridge to 5 degrees Celsius, causing red 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 measure SCXRD at 173 K. Omega-scans of width 0.3 degrees were used. The SAINT+ version 6.02 program was used for data reduction and the XPREP program was used for absorption corrections. SHELXS-97 was used to directly solve the structure. SHELXL-97 was used for refinement of the structure.

A. Lemmerer and D. G. Billing, Effect of heteroatoms in the inorganic–organic layered perovskite-type hybrids [(ZCnH2nNH3)2PbI4], n = 2, 3, 4, 5, 6; Z = OH, Br and I; and [(H3NC2H4S2C2H4NH3)PbI4], CrystEngComm 12, 1290‑1301 (2010). doi: 10.1039/B917824D.

Extraction method: Manually extracted from a publication
Entry added on: July 8, 2020, 12:13 a.m.
Entry added by: Andrew Levin NREL
Last updated on: July 4, 2022, 12:41 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 1176 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 (T = 298.0 K)
Space group: Pbnm
S. Sourisseau, N. Louvain, W. Bi, N. Mercier, D. Rondeau, F. Boucher, J. Buzaré, and C. Legein, Reduced Band Gap Hybrid Perovskites Resulting from Combined Hydrogen and Halogen Bonding at the Organic−Inorganic Interface, Chemistry of Materials 19, 600‑607 (2007). doi: 10.1021/cm062380e.
System description
Dimensionality: 2D n: 1
Sample type: film
Related data
This data set is directly linked to other data sets: See all related data

Starting materials: Acetonitrile, HI, Br(CH2)2NH2, PbI2

Product: Thin film on glass substrate

Description: In 6:2:1 molar ratio HI, Br-(CH2)2-NH2, and PbI2 were added to an acetonitrile solution. It was stirred for a short time at room temperature, forming a clear and yellow solution. It was then held at room temperature and allowed to evaporate, leaving behind crystals of the perovskite after a few hours. Thin films of the samples were prepared via spin-coating solutions of dissolved crystals in acetonitrile.

Method: UV-vis absorption

Description: A Lambda 19 Perkin-Elmer spectrometer using a Specac variable temperature cell P/N 21525 was used to directly measure the absorption spectra.

S. Sourisseau, N. Louvain, W. Bi, N. Mercier, D. Rondeau, F. Boucher, J. Buzaré, and C. Legein, Reduced Band Gap Hybrid Perovskites Resulting from Combined Hydrogen and Halogen Bonding at the Organic−Inorganic Interface, Chemistry of Materials 19, 600‑607 (2007). doi: 10.1021/cm062380e.

Extraction method: Engauge digitizer
Entry added on: July 13, 2020, 7:08 p.m.
Entry added by: Andrew Levin NREL
Last updated on: July 4, 2022, 5:51 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 1333 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 peak position Verified
Origin: experimental (T = 298.0 K)
Absorption peak position

Crystal system: orthorhombic

Absorption peak position, nm
Fixed parameters:
  • temperature = 298.0 K
S. Sourisseau, N. Louvain, W. Bi, N. Mercier, D. Rondeau, F. Boucher, J. Buzaré, and C. Legein, Reduced Band Gap Hybrid Perovskites Resulting from Combined Hydrogen and Halogen Bonding at the Organic−Inorganic Interface, Chemistry of Materials 19, 600‑607 (2007). doi: 10.1021/cm062380e.
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: Acetonitrile, HI, Br(CH2)2NH2, PbI2

Product: Thin film on glass substrate

Description: In 6:2:1 molar ratio HI, Br-(CH2)2-NH2, and PbI2 were added to an acetonitrile solution. It was stirred for a short time at room temperature, forming a clear and yellow solution. It was then held at room temperature and allowed to evaporate, leaving behind crystals of the perovskite after a few hours. Thin films of the samples were prepared via spin-coating solutions of dissolved crystals in acetonitrile.

Method: UV-vis absorption

Description: A Lambda 19 Perkin-Elmer spectrometer using a Specac variable temperature cell P/N 21525 was used to directly measure the absorption spectra.

S. Sourisseau, N. Louvain, W. Bi, N. Mercier, D. Rondeau, F. Boucher, J. Buzaré, and C. Legein, Reduced Band Gap Hybrid Perovskites Resulting from Combined Hydrogen and Halogen Bonding at the Organic−Inorganic Interface, Chemistry of Materials 19, 600‑607 (2007). doi: 10.1021/cm062380e.

Extraction method: Manually extracted from a publication
Entry added on: July 13, 2020, 7:10 p.m.
Entry added by: Andrew Levin NREL
Last updated on: July 4, 2022, 5:58 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 1334 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!

Thermogravimetric behavior Verified
Origin: experimental
S. Sourisseau, N. Louvain, W. Bi, N. Mercier, D. Rondeau, F. Boucher, J. Buzaré, and C. Legein, Reduced Band Gap Hybrid Perovskites Resulting from Combined Hydrogen and Halogen Bonding at the Organic−Inorganic Interface, Chemistry of Materials 19, 600‑607 (2007). doi: 10.1021/cm062380e.
System description
Dimensionality: 2D n: 1
Sample type: single crystal

Starting materials: Acetonitrile, HI, Br(CH2)2NH2, PbI2

Product: Red plate-like crystals

Description: In 6:2:1 molar ratio HI, Br-(CH2)2-NH2, and PbI2 were added to an acetonitrile solution. It was stirred for a short time at room temperature, forming a clear and yellow solution. It was then held at room temperature and allowed to evaporate, leaving behind crystals of the perovskite after a few hours.

Method: Thermogravimetric Analysis (TGA)

Description: A TGA-2050 Instruments System was used to perform the dynamic thermogravimetric analysis measurements under a nitrogen atmosphere. The temperature was increased at 10 degrees Celsius per minute over the range 25 to 900 degrees Celsius.

Comment: Both phases were present during this measurement.

S. Sourisseau, N. Louvain, W. Bi, N. Mercier, D. Rondeau, F. Boucher, J. Buzaré, and C. Legein, Reduced Band Gap Hybrid Perovskites Resulting from Combined Hydrogen and Halogen Bonding at the Organic−Inorganic Interface, Chemistry of Materials 19, 600‑607 (2007). doi: 10.1021/cm062380e.

Extraction method: Engauge digitizer
Entry added on: July 13, 2020, 7:17 p.m.
Entry added by: Andrew Levin NREL
Last updated on: July 4, 2022, 6:14 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 1338 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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