Bis(phenylmethylammonium) lead iodide: atomic structure

Atomic structure Verified
Origin: computational
Lattice parameters

Crystal system: tetragonal

a:28.53445007 Å
b:9.199474154 Å
c:8.532616549 Å
α:90.0000136°
β:90.00078387°
γ:90.00100703°
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 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: Density Functional Theory (DFT)

Exchange-correlation functional: PBE+TS

K-point grid: 2x5x5

Level of relativity: atomic ZORA

Basis set definition: intermediate

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, 3:53 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Jan. 17, 2023, 3:53 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

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Atomic coordinates



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