S-1-methyl benzylamine lead iodide

Chemical Formula: C16H24N2PbI4
IUPAC: S-1-methyl benzylaminium lead (II) iodide
Alternate Names: S-MBA2PbI4, S-MBPI, (S)-α-methyl benzylamine lead iodide, S-1-methyl benzylaminium tetraiodoplumbate(II)
Organic: C8H12N
Inorganic: PbI4, Lead iodide
Dimensionality: 2D n: 1
Formal Stoichiometry: C : 16 , H : 24 , N : 2 , Pb : 1 , I : 4
Atomic structure Verified

See all entries for this property (4 total)

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

Crystal system: orthorhombic

a:8.9034 (±0.0002) Å
b:28.8647 (±0.0007) Å
c:9.3127 (±0.0002) Å
α:90°
β:90°
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: (S)-(−)-α-methyl benzylamine, PbI2

Product: (S)-(−)-α-methyl benzylammonium lead iodide (S-MBA2PbI4)

Description: Single crystals of S-MBPI were grown by slowly evaporating a solution of (S)-(−)-α-methyl benzylamine (25 µL, 0.2 mmol) and PbI2 (45 mg, 0.1 mmol) in 1 ml aq. HI and 1 ml methanol at room temperature under N2 atmosphere. The orange-red, needle-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, 2:10 p.m.
Entry added by: Manoj Kumar Jana Duke University
Last updated on: Aug. 22, 2022, 3:26 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 1585 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: orthorhombic

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

External repositories:

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, 2:53 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Aug. 12, 2020, 2:53 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.12797519

Data set ID: 1636 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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