Bis(phenethylammonium) lead iodide(1-x) bromide(x): x = 0.75: atomic structure

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

Crystal system: triclinic

a:34.770432 Å
b:11.554971 Å
c:11.691811 Å
α:89.984863°
β:106.218468°
γ:99.58844°
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

Starting materials: N/A

Comment: Structure published in reference table S13 (lowest energy structure)

Method: Manual entry, Method: DFT-PBE plus Tkatchenko Scheffler dispersion, fully optimized

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: The organic molecule configuration of this structure is borrowed from (PEA)2PbBr4 structure (data ID 1900)

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, 5:10 p.m.
Entry added by: Xixi Qin Duke University
Last updated on: July 27, 2023, 4:53 p.m.
Last updated by: Volker Blum Duke University

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Atomic coordinates



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