R-1-(1-naphthyl)ethylammonium lead bromide

Chemical Formula: C24H28N2PbBr4
IUPAC: R-1-(1-naphthyl)ethanaminium lead (II) bromide
Alternate Names: R-NEA2PbBr4, R-1-(1-naphthyl)ethylammonium tetrabromoplumbate(II)
Organic: C12H14N
Inorganic: PbBr4, Lead bromide
Dimensionality: 2D n: 1
Formal Stoichiometry: C : 24 , H : 28 , N : 2 , Pb : 1 , Br : 4
Atomic structure Verified

See all entries for this property (2 total)

2D chiral perovskite
Origin: experimental (T = 298.0 K)
Space group: P 2₁
Lattice parameters

Crystal system: monoclinic

a:8.75686 (±0.00018) Å
b:7.96109 (±0.00018) Å
c:19.5188 (±0.0006) Å
α:90°
β:93.773 (±0.002)°
γ:90°
Fixed parameters:
  • temperature = 298.0 K
M. K. Jana, R. Song, H. Liu, D. R. Khanal, S. M. Janke, R. Zhao, C. Liu, Z. V. Vardeny, V. Blum, and D. B. Mitzi, Organic-to-inorganic structural chirality transfer in a 2D hybrid perovskite and impact on Rashba-Dresselhaus spin-orbit coupling., Nature Communications 11, 4699-1‑4699-10 (2020). doi: 10.1038/s41467-020-18485-7.
System description
Dimensionality: 2D n: 1
Sample type: single crystal

Starting materials: R-1-(1-naphthyl)ethylamine, PbBr2

Product: R-1-(1-naphthyl)ethylammonium lead bromide

Description: A hot solution of PbBr2 (45 mg, 0.12 mmol) and R-1-(1-naphthyl)ethylamine (39 µL, 0.24 mmol ) in 0.5 ml aq. HBr and 1.2 ml deionized water in a sealed vial with an N2 atmosphere was slowly cooled from 95 °C to room temperature over 48 hr. The colorless, plate-like crystals were filtered, washed with diethyl ether, and vacuum-dried.

Method: Single crystal X-ray diffraction

Description: Single crystal X-ray diffraction (XRD) was performed at 298 K on a Rigaku XtaLAB Synergy-S diffractometer using Mo-Kα radiation (λ=0.710 Å) and X-ray tube operating at 50 kV and 30 mA.

M. K. Jana, R. Song, H. Liu, D. R. Khanal, S. M. Janke, R. Zhao, C. Liu, Z. V. Vardeny, V. Blum, and D. B. Mitzi, Organic-to-inorganic structural chirality transfer in a 2D hybrid perovskite and impact on Rashba-Dresselhaus spin-orbit coupling., Nature Communications 11, 4699-1‑4699-10 (2020). doi: 10.1038/s41467-020-18485-7.

Extraction method: from author
Entry added on: Aug. 4, 2020, 1:58 p.m.
Entry added by: Manoj Kumar Jana Duke University
Last updated on: Aug. 22, 2022, 3:23 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 1584 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


Band structure Verified
2D chiral perovskite
Origin: computational
Band structure

Crystal system: monoclinic

M. K. Jana, R. Song, H. Liu, D. R. Khanal, S. M. Janke, R. Zhao, C. Liu, Z. V. Vardeny, V. Blum, and D. B. Mitzi, Organic-to-inorganic structural chirality transfer in a 2D hybrid perovskite and impact on Rashba-Dresselhaus spin-orbit coupling., Nature Communications 11, 4699-1‑4699-10 (2020). doi: 10.1038/s41467-020-18485-7.
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

Code: FHI-aims

Level of theory: DFT

Exchange-correlation functional: HSE06

K-point grid: 3×4×4

Level of relativity: atomic ZORA with SOC

Basis set definition: NAO

Geometry used in the calculation

M. K. Jana, R. Song, H. Liu, D. R. Khanal, S. M. Janke, R. Zhao, C. Liu, Z. V. Vardeny, V. Blum, and D. B. Mitzi, Organic-to-inorganic structural chirality transfer in a 2D hybrid perovskite and impact on Rashba-Dresselhaus spin-orbit coupling., Nature Communications 11, 4699-1‑4699-10 (2020). doi: 10.1038/s41467-020-18485-7.

Extraction method: from author
Entry added on: Aug. 12, 2020, 2:33 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Aug. 12, 2020, 2:33 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

Download data

DOI for this data set: 10.6084/m9.figshare.12797483

Data set ID: 1632 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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