Bis(phenylethylammonium) lead bromide: atomic structure

Atomic structure Verified
Origin: computational
Lattice parameters

Crystal system: triclinic

a:11.43322827 Å
b:11.56255008 Å
c:17.39628266 Å
α:73.75373478°
β:80.51383856°
γ:89.98389327°
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
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

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

Comment: See Table S4 of Ref. https://doi.org/10.1021/acs.chemmater.1c04213 . This structure is constructed based on the experimental T= RT (PEA)2PbBr4 published by Gong et al. (doi: 10.1038/s41563-018-0081-x.)

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, 3:09 p.m.
Entry added by: Xixi Qin Duke University
Last updated on: May 26, 2023, 3:23 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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