Bis(1-(2-naphthyl)methylammonium) lead bromide

Chemical Formula: C22H24N2PbBr4
IUPAC: 1-(2-naphthyl)methylaminium lead(II) bromide
Alternate Names: 1-(2-naphthyl)methylaminium tetrabromoplumbate(II), NMA2PbBr4, (C11H9NH3)2PbBr4, (C11H12N)2PbBr4

Organic: C11H12N
Inorganic: PbBr4, Lead bromide
Dimensionality: 2D n: 1
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:41.3314 (±0.0011) Å
b:8.0801 (±0.0002) Å
c:8.0836 (±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
Sample type: single crystal

Starting materials: HBr (48 wt % in H2O, assay >99.99%), 1-(2-Naphthyl)methanamine (95+%) in methanol, PbBr2 (99.999% trace metal basis), DMF

Product: Colorless and laminar crystals.

Description: Add a stoichiometric amount of 48% concentrated HBr into the NMA methanol solution to prepare NMA·HBr. Evaporate methanol to form colorless NMA·HBr crystals. Separate the crystals. Dissolve NMA·HBr (9.5 mg) and PbBr2 (7.3 mg) into DMF (0.2 mL). Separate the crystals after the partial evaporation of DMF.

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, 10:14 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 223 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
Sample type: film
Related data
This data set is directly linked to other data sets: See all related data

Starting materials: (NMA)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.

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, 9:36 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 12 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
Sample type: film
Related data
This data set is directly linked to other data sets: See all related data

Starting materials: (NMA)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.

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

Download data
Data set ID: 379 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
Sample type: film

Starting materials: (NMA)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, 12:20 p.m.
Entry added by: Xiaochen Du Duke University
Last updated on: March 30, 2022, 5:29 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 875 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 Verified

See all entries for this property (2 total)

Origin: computational
Band structure

Crystal system: tetragonal

R. Song, C. Liu, D. Mitzi, Y. Kanai, and V. Blum, Structural and Electronic Tunability of Acene Alkylamines based Layered Hybrid Organic-Inorganic Perovskites from First Principles, PHYSICAL REVIEW MATERIALS 7, 084601-1‑084601-17 (2023). doi: 10.1103/PhysRevMaterials.7.084601.
System description
Dimensionality: 2D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Code: FHI-aims

Level of theory: Density Functional Theory (DFT)

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: intermediate

Geometry used in the calculation

R. Song, C. Liu, D. Mitzi, Y. Kanai, and V. Blum, Structural and Electronic Tunability of Acene Alkylamines based Layered Hybrid Organic-Inorganic Perovskites from First Principles, PHYSICAL REVIEW MATERIALS 7, 084601-1‑084601-17 (2023). doi: 10.1103/PhysRevMaterials.7.084601.

Extraction method: From author
Entry added on: Jan. 17, 2023, 4:30 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Jan. 17, 2023, 4:31 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 2187 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.