Bis(Phenylmethylammonium) lead bromide

Chemical Formula: C14H20N2PbBr4
IUPAC: bis(phenylmethanaminium) lead(II) bromide
Alternate Names: bis(benzylaminium) tetrabromoplumbate(II), (PMA)2PbBr4, (C6H5CH2NH3)2PbBr4, (C7H10N)2PbBr4, (C7H7NH3)2PbBr4
Organic: C7H10N
Inorganic: PbBr4, Lead bromide
Dimensionality: 2D n: 1
Formal Stoichiometry: C : 14 , H : 20 , N : 2 , Pb : 1 , Br : 4
Atomic structure Verified

See all entries for this property (2 total)

Origin: experimental (T = 298.0 K)
Space group: C m c 2₁
Lattice parameters

Crystal system: orthorhombic

a:33.3529 (±0.0007) Å
b:8.1466 (±0.0002) Å
c:8.1232 (±0.0002) Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 298.0 K
K. Du, Q. Tu, X. Zhang, Q. Han, J. Liu, S. Zauscher, and D. Mitzi, Two-Dimensional Lead(II) Halide-Based Hybrid Perovskites Templated by Acene Alkylamines: Crystal Structures, Optical Properties, and Piezoelectricity, Inorganic Chemistry 56, 9291‑9302 (2017). doi: 10.1021/acs.inorgchem.7b01094.
System description
Dimensionality: 2D n: 1
Sample type: single crystal

Starting materials: PbBr2 (99.999% trace metal basis), phenylmethylamine (PMA, >99.0%), HBr (48 wt % in H2O, assay >99.99%), CH3OH (>99.9%)

Product: Colorless and laminar crystals.

Description: Dissolve PbBr2 (50.3 mg) in 0.5 mL of HBr (48%). Place CH3OH (1 ml) on the top of the PbBr2 solution. Add 0.030 mL of PMA liquid into the CH3OH layer. Expect to form crystals in the solution overnight.

Method: Single-crystal X-ray diffraction

Description: Single-crystal X-ray diffraction data were collected using a Bruker D8 ADVANCE Series II at room temperature. The crystal structures were solved and refined by Shelxl and Olex software.

K. Du, Q. Tu, X. Zhang, Q. Han, J. Liu, S. Zauscher, and D. Mitzi, Two-Dimensional Lead(II) Halide-Based Hybrid Perovskites Templated by Acene Alkylamines: Crystal Structures, Optical Properties, and Piezoelectricity, Inorganic Chemistry 56, 9291‑9302 (2017). doi: 10.1021/acs.inorgchem.7b01094.

Extraction method: Manual entry
Entry added on: April 15, 2019, 9:54 p.m.
Entry added by: Xiaochen Du Duke University
Last updated on: June 22, 2022, 10:13 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 224 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: C m c 2₁
K. Du, Q. Tu, X. Zhang, Q. Han, J. Liu, S. Zauscher, and D. Mitzi, Two-Dimensional Lead(II) Halide-Based Hybrid Perovskites Templated by Acene Alkylamines: Crystal Structures, Optical Properties, and Piezoelectricity, Inorganic Chemistry 56, 9291‑9302 (2017). doi: 10.1021/acs.inorgchem.7b01094.
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: (PMA)2PbBr4 crystals, DMF, glass substrates

Product: Thin film on glass

Description: Dissolve the 2D single crystals into DMF at a concentration 6%∼10% relative to the total weight. Spin-coat at 3000 rpm for 30 s on glass substrates. Anneal in air at 100 °C for 10 min before measurement.

Method: Photoluminescence

Description: The photoluminescence spectra were measured using a Horiba-Jobi-Yvon LabRAM ARAMIS system, with a 325 nm He-Cd laser excitation. The laser beam was collimated and focused through a 40X UV objective onto the sample surface at room temperature. Refer to figure 5.

K. Du, Q. Tu, X. Zhang, Q. Han, J. Liu, S. Zauscher, and D. Mitzi, Two-Dimensional Lead(II) Halide-Based Hybrid Perovskites Templated by Acene Alkylamines: Crystal Structures, Optical Properties, and Piezoelectricity, Inorganic Chemistry 56, 9291‑9302 (2017). doi: 10.1021/acs.inorgchem.7b01094.

Extraction method: Engauge Digitizer (Figure 5)
Entry added on: March 14, 2019, 4:18 p.m.
Entry added by: Xiaochen Du Duke University
Last updated on: June 22, 2022, 9:35 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 7 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 structure

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Origin: computational
Band structure

Crystal system:

C. Liu, unpublished, - -, -‑- (-).
System description
Dimensionality: 2D n: 1
Sample type: single crystal

Code: FHI-aims

Level of theory: density functional theory

Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr

K-point grid: 1x4x4

Level of relativity: atomic ZORA with spin-orbit coupling

Basis set definition: tight

Geometry used in the calculation

C. Liu, unpublished, - -, -‑- (-).

Extraction method: From author
Entry added on: May 8, 2019, 4:02 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: Aug. 14, 2019, 9:52 p.m.
Last updated by: Xiaochen Du Duke University

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Data set ID: 336 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 Verified
Origin: experimental (T = 298.0 K)
Space group: C m c 2₁
Photoluminescence peak position

Crystal system: orthorhombic

Photoluminescence peak position, nm
Fixed parameters:
  • temperature = 298.0 K
K. Du, Q. Tu, X. Zhang, Q. Han, J. Liu, S. Zauscher, and D. Mitzi, Two-Dimensional Lead(II) Halide-Based Hybrid Perovskites Templated by Acene Alkylamines: Crystal Structures, Optical Properties, and Piezoelectricity, Inorganic Chemistry 56, 9291‑9302 (2017). doi: 10.1021/acs.inorgchem.7b01094.
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: (PMA)2PbBr4 crystals, DMF, glass substrates

Product: Thin film on glass

Description: Dissolve the 2D single crystals into DMF at a concentration 6%∼10% relative to the total weight. Spin-coat at 3000 rpm for 30 s on glass substrates. Anneal in air at 100 °C for 10 min before measurement.

Method: Photoluminescence

Description: The photoluminescence spectra were measured using a Horiba-Jobi-Yvon LabRAM ARAMIS system, with a 325 nm He-Cd laser excitation. The laser beam was collimated and focused through a 40X UV objective onto the sample surface at room temperature. Refer to figure 5.

K. Du, Q. Tu, X. Zhang, Q. Han, J. Liu, S. Zauscher, and D. Mitzi, Two-Dimensional Lead(II) Halide-Based Hybrid Perovskites Templated by Acene Alkylamines: Crystal Structures, Optical Properties, and Piezoelectricity, Inorganic Chemistry 56, 9291‑9302 (2017). doi: 10.1021/acs.inorgchem.7b01094.

Extraction method: Engauge Digitizer (Figure 5)
Entry added on: May 23, 2019, noon
Entry added by: Xiaochen Du Duke University
Last updated on: June 22, 2022, 10:09 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 380 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

See all entries for this property (2 total)

Origin: experimental (T = 298.0 K)
Space group: Cmc2(1)
K. Du, Q. Tu, X. Zhang, Q. Han, J. Liu, S. Zauscher, and D. Mitzi, Two-Dimensional Lead(II) Halide-Based Hybrid Perovskites Templated by Acene Alkylamines: Crystal Structures, Optical Properties, and Piezoelectricity, Inorganic Chemistry 56, 9291‑9302 (2017). doi: 10.1021/acs.inorgchem.7b01094.
System description
Dimensionality: 2D n: 1
Sample type: film

Starting materials: (PMA)2PbBr4 crystals, DMF, glass substrates

Product: Thin film on glass

Description: Dissolve the 2D single crystals into DMF at a concentration 6%∼10% relative to the total weight. Spin-coat at 3000 rpm for 30 s on glass substrates. Anneal in air at 100 °C for 10 min before measurement.

Method: UV-Vis absorption

Description: Optical absorption spectra were obtained using a Shimadzu UV-3600 spectrophotometer.

K. Du, Q. Tu, X. Zhang, Q. Han, J. Liu, S. Zauscher, and D. Mitzi, Two-Dimensional Lead(II) Halide-Based Hybrid Perovskites Templated by Acene Alkylamines: Crystal Structures, Optical Properties, and Piezoelectricity, Inorganic Chemistry 56, 9291‑9302 (2017). doi: 10.1021/acs.inorgchem.7b01094.

Extraction method: Engauge Digitizer (Figure S3)
Entry added on: May 17, 2020, 12:16 p.m.
Entry added by: Xiaochen Du Duke University
Last updated on: March 30, 2022, 5:26 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 873 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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