Bis(phenylmethylammonium) lead iodide

Chemical Formula: C14H20N2PbI4
IUPAC: bis(phenylmethanaminium) lead(II) iodide
Alternate Names: bis(phenylmethanaminium) tetraiodoplumbate(II), (PMA)2PbI4, (C7H7NH3)2PbI4, (C7H10N)2PbI4, (C6H5CH2NH3)2PbI4
Organic: C7H10N
Inorganic: PbI4, Lead iodide
Dimensionality: 2D n: 1
Formal Stoichiometry: C : 14 , H : 20 , N : 2 , Pb : 1 , I : 4
Atomic structure Verified

See all entries for this property (2 total)

Origin: experimental (T = 298.0 K)
Space group: P b c a
Lattice parameters

Crystal system: orthorhombic

a:8.689 (±0.005) Å
b:28.78 (±0.01) Å
c:9.162 (±0.004) Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 298.0 K
G. C. Papavassiliou, G. A. Mousdis, C. P. Raptopoulou, and A. Terzis, Preparation and Characterization of [C6H5CH2 NH3]2PbI4, [C6H5CH2CH2SC(NH2)2]3 PbI5 and [C10H7CH2NH3]PbI3 Organic-Inorganic Hybrid Compounds, Z. Naturforsch 54 b, 1405‑1409 (1999). doi: 10.1515/znb-1999-1112.
System description
Dimensionality: 2D n: 1
Sample type: single crystal

Starting materials: PbI2 (Johnson Matthey, 976204), PbO (Ferak 01-881), hydroiodic acid 57% (Merck 341), H3PO2 50% (Fluka 9421), benzylamine (Fluka 13180)

Product: Orange plate crystals

Description: To prepare C6H5CH2NH3I, treat benzylamine with aq.HI 57% in the presence of H3PO2 and recrystallize the precipitate from acetonitrile. Treat C6H5CH2NH3I and PbI2 in molar ratio 2:1 in CH3CN or DMF to obtain small crystals. Dissolve C6H5CH2NH2 (107 mg, 1 mmol) and PbO (111.5 mg, 0.5 mmol) in aq. HI (57%) in the presence of H3PO2 at reflux temperature to obtain large crystals. Slowly cool the solution and obtain the crystals several hours later, filter and dry in air.

Method: X-ray diffraction

Description: Collect on a Crystal Logic dual goniometer using graphite monochromated MoKa radiation. Unit cell dimensions were determined and refined by using the angular setting of 24 automatically centered reflections in the range 11° < 29 < 24°. Intensity data were recorded using a Theta-2theta scan. Refer to page 1406 for details.

G. C. Papavassiliou, G. A. Mousdis, C. P. Raptopoulou, and A. Terzis, Preparation and Characterization of [C6H5CH2 NH3]2PbI4, [C6H5CH2CH2SC(NH2)2]3 PbI5 and [C10H7CH2NH3]PbI3 Organic-Inorganic Hybrid Compounds, Z. Naturforsch 54 b, 1405‑1409 (1999). doi: 10.1515/znb-1999-1112.

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: 228 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: P b c a
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)2PbI4 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

Download data
Data set ID: 6 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: 3x3x3

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, 9:15 p.m.
Last updated by: Xiaochen Du Duke University

Download data
Data set ID: 337 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: P b c a
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)2PbI4 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, 10:08 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 384 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: P b c a
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)2PbI4 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-Visible 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, 12:46 p.m.
Entry added by: Xiaochen Du Duke University
Last updated on: March 30, 2022, 5:34 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 878 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.