Bis(phenylethylammonium) lead bromide: atomic structure

Atomic structure Verified
Origin: computational
Lattice parameters

Crystal system: triclinic

a:11.55946617 Å
b:11.43048795 Å
c:17.38771533 Å
α:99.48506145°
β:106.2862311°
γ:89.99253023°
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: 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 (with TS scheme to account for the Van der Waals effect)

K-point grid: 4*4*2

Basis set definition: tight

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

Comment: See Table S4 of Ref. https://doi.org/10.1021/acs.chemmater.1c04213 . This is the lowest-energy computationally assessed structure of (PEA)2PbBr4 in that paper. This structure is constructed based on the experimental (PEA)2PbBr4 published by Shibuya et al. (doi: 10.1107/S160053680903712X)

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.

Entry added on: Oct. 26, 2021, 2:10 p.m.
Entry added by: Xixi Qin Duke University
Last updated on: May 26, 2023, 3:18 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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