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

Chemical Formula: C22H24N2PbI4
IUPAC: 1-(2-naphthyl)methylaminium lead(II) iodide
Alternate Names: Bis(1-(2-naphthyl)methylaminium) tetraiodoplumbate(II), NMA2PbI4, (C11H9NH3)2PbI4, (C11H12N)2PbI4
Organic: C11H12N
Inorganic: PbI4, Lead iodide
Dimensionality: 2D n: 1
Formal Stoichiometry: C : 22 , H : 24 , N : 2 , Pb : 1 , I : 4
Atomic structure

See all entries for this property (2 total)

Origin: computational
Lattice parameters

Crystal system: orthorhombic

a:39.8486981 Å
b:8.509296053 Å
c:8.518647314 Å
α:89.99329153°
β:90.00682326°
γ:89.9992298°
C. Liu, unpublished, - -, -‑- (-).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

Level of relativity: with spin-orbit coupling

C. Liu, unpublished, - -, -‑- (-).

Extraction method: from author
Entry added on: April 15, 2019, 9:54 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: Aug. 14, 2019, 10:02 p.m.
Last updated by: Xiaochen Du Duke University

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Data set ID: 244 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

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C. Liu, unpublished, - -, -‑- (-).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C. Liu, unpublished, - -, -‑- (-).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, 4:05 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: Aug. 14, 2019, 9:59 p.m.
Last updated by: Xiaochen Du Duke University

Download data
Data set ID: 348 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.