Bis(phenylmethylammonium) lead chloride

Chemical Formula: C14H20N2PbCl4
IUPAC: bis(phenylmethanaminium) lead(II) chloride
Alternate Names: bis(phenylmethanaminium) tetrachloroplumbate(II), (PMA)2PbCl4, (C6H5CH2NH3)2PbCl4, (C7H10N)2PbCl4, (C7H7NH3)2PbCl4
Organic: C7H10N
Inorganic: PbCl4, Lead chloride
Dimensionality: 2D n: 1
Formal Stoichiometry: C : 14 , H : 20 , N : 2 , Pb : 1 , Cl : 4
Atomic structure Verified

See all entries for this property (2 total)

Origin: experimental (T = 293.0 K)
Space group: C m c 2₁
Lattice parameters

Crystal system: orthorhombic

a:33.619 (±0.007) Å
b:7.82 (±0.001) Å
c:7.728 (±0.001) Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 293.0 K
M. Braun and W. Frey, Crystal structure of bis(benzylammonium) lead tetrachloride,(C7H7NH3)2PbCl4, Zeitschrift für Kristallographie - New Crystal Structures 214, 331‑332 (1999). doi: 10.1515/ncrs-1999-0318.
System description
Dimensionality: 2D n: 1
Sample type: single crystal

Starting materials: Lead chloride, benzylamine (Merck), HCl, DMF

Product: Colorless crystals

Description: Benzyl ammonium chloride was prepared by adding a stoichiometric amount of 37% concentrated HCl to benzylamine. Then, the solvent from a dimethylformamide solution of lead chloride and benzyl ammonium chloride (1:2) was slowly evaporated.

Method: Single crystal X-ray diffraction

Description: Nicolet P3, Wyckoff diffractometer with Mo Ka radiation (0.71073 À)

M. Braun and W. Frey, Crystal structure of bis(benzylammonium) lead tetrachloride,(C7H7NH3)2PbCl4, Zeitschrift für Kristallographie - New Crystal Structures 214, 331‑332 (1999). doi: 10.1515/ncrs-1999-0318.

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, 10:12 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 229 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)2PbCl4 crystals, DMF, quartz substrates

Product: Thin film on quartz

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 quartz 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

Download data
Data set ID: 8 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

See all entries for this property (2 total)

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: 3x4x4

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, 4:03 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: Aug. 14, 2019, 9:51 p.m.
Last updated by: Xiaochen Du Duke University

Download data
Data set ID: 338 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)2PbCl4 crystals, DMF, quartz substrates

Product: Thin film on quartz

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 quartz 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, 10:08 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 385 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)
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)2PbCl4 crystals, DMF, quartz substrates

Product: Thin film on quartz

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 quartz 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, 12:11 p.m.
Entry added by: Xiaochen Du Duke University
Last updated on: March 30, 2022, 5:39 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 870 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.