Bis(phenylethylammonium) lead iodide: atomic structure

Atomic structure Verified
Origin: computational
Lattice parameters

Crystal system: triclinic

a:32.36052322 Å
b:12.20835972 Å
c:12.34345722 Å
α:90.21797943°
β:83.75715637°
γ:89.88067627°
N. E. Wright, X. Qin, J. Xu, L. L. Kelly, S. P. Harvey, M. F. Toney, V. Blum, and A. D. Stiff-Roberts, Influence of Annealing and Composition on the Crystal Structure of Mixed-Halide, Ruddlesden–Popper Perovskites, Chemistry of Materials 34, 3109‑3122 (2022). doi: 10.1021/acs.chemmater.1c04213.
System description
Dimensionality: 2D n: 1
Sample type: unknown
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 (with TS scheme to account for the Van der Waals effect)

K-point grid: 2*4*4

Basis set definition: tight

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

Comment: See Table S2 of Wright et al. (https://doi.org/10.1021/acs.chemmater.1c04213). This is the lowest-energy structure among multiple possible atomic structure models for (PEA)2PbI4 investigated in this reference. This structure was constructed based on the experimental c(2*2)*2 (PEA)2PbI4 published by Du. et al. (doi: 10.1021/acs.inorgchem.7b01094.)

N. E. Wright, X. Qin, J. Xu, L. L. Kelly, S. P. Harvey, M. F. Toney, V. Blum, and A. D. Stiff-Roberts, Influence of Annealing and Composition on the Crystal Structure of Mixed-Halide, Ruddlesden–Popper Perovskites, Chemistry of Materials 34, 3109‑3122 (2022). doi: 10.1021/acs.chemmater.1c04213.

Extraction method: Manual entry
Entry added on: Oct. 26, 2021, 1:38 p.m.
Entry added by: Xixi Qin Duke University
Last updated on: May 26, 2023, 2:53 p.m.
Last updated by: Volker Blum Duke University
Data correctness verified by:
  • Rayan C Duke University

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Atomic coordinates



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