Bis(phenylethylammonium) lead bromide: atomic structure

Atomic structure Verified
Origin: computational
Lattice parameters

Crystal system: triclinic

a:11.43413424 Å
b:11.56138393 Å
c:17.39635633 Å
α:73.75641751°
β:80.51208133°
γ:89.98270959°
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

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

Comment: See Table S4 of Ref. https://doi.org/10.1021/acs.chemmater.1c04213 . The original structure is constructed based on the experimental T= 100K (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, 3:07 p.m.
Entry added by: Xixi Qin Duke University
Last updated on: May 26, 2023, 3:21 p.m.
Last updated by: Volker Blum Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 1897 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

 

Atomic coordinates



License

All data is available under the Creative Commons license with attribution clause, described here and, in its full text, here.