S-1-(1-naphthyl)ethylammonium lead bromide: atomic structure

Atomic structure Verified
2D chiral perovksite
Origin: computational
Lattice parameters

Crystal system: monoclinic

a:19.26901142 Å
b:7.788285595 Å
c:8.763260853 Å
α:90.00049022°
β:95.33837551°
γ:89.9972677°
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: PBE

K-point grid: 2×4×4

Level of relativity: atomic ZORA

Basis set definition: NAO

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, 2:27 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Aug. 12, 2020, 2:27 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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