Bis(phenylethylammonium) lead iodide: atomic structure

Atomic structure
Method: DFT-PBE plus Tkatchenko Scheffler dispersion, fully optimized
Origin: computational
Lattice parameters

Crystal system: triclinic

a:32.35884857 Å
b:8.66248703 Å
c:8.698830605 Å
α:89.37708282°
β:85.6195755°
γ:85.42710876°
M. Steger, S. M. Janke, P. C. Sercel, B. W. Larson, H. Lu, X. Qin, V. W. Yu, V. Blum, and J. L. Blackburn, On the optical anisotropy in 2D metal-halide perovskites, Nanoscale 14, 752‑765 (2022). doi: 10.1039/d1nr06899g.
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+TS

K-point grid: 2*8*8

Level of relativity: atomic ZORA

Basis set definition: tight

Numerical accuracy: force convergence 5e-3 eV/AA

Comment: The original structure is based on the experimental resolved (PEA)2PbI4 structure from the reference tag, published in https://doi.org/10.1021/acs.inorgchem.7b01094

M. Steger, S. M. Janke, P. C. Sercel, B. W. Larson, H. Lu, X. Qin, V. W. Yu, V. Blum, and J. L. Blackburn, On the optical anisotropy in 2D metal-halide perovskites, Nanoscale 14, 752‑765 (2022). doi: 10.1039/d1nr06899g.

Extraction method: Manual entry
Entry added on: Feb. 25, 2020, 2:01 p.m.
Entry added by: Xixi Qin Duke University
Last updated on: March 6, 2023, 12:01 p.m.
Last updated by: Volker Blum Duke University

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Atomic coordinates



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