Bis(phenylethylammonium) lead bromide: atomic structure

Atomic structure Verified
Origin: computational
Lattice parameters

Crystal system: triclinic

a:34.77173445 Å
b:11.43273987 Å
c:11.55828542 Å
α:89.98937296°
β:106.2967478°
γ:99.49292321°
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: 2*4*4

Basis set definition: tight

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

Comment: This structure is constructed based on the experimental (PEA)2PbBr4 published by Shibuya et al. (doi: 10.1107/S160053680903712X). This structure is the same as Data ID 1890 - however, the a axis is chosen as the out of plane axis and the supercell is doubled (out of plane) compared to the experimental structure and compared to Data ID 1890.

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, 4:33 p.m.
Entry added by: Xixi Qin Duke University
Last updated on: May 26, 2023, 3:29 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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