Bis(phenylethylammonium) lead iodide: atomic structure

Atomic structure
H_relaxed_structure
Origin: computational
Space group: Cc
Lattice parameters

Crystal system: monoclinic

a:12.3353 Å
b:12.2206 Å
c:32.2371 Å
α:90°
β:94.296°
γ:90°
B. Febriansyah, T. M. Koh, Y. Lekina, N. F. Jamaludin, A. Bruno, R. Ganguly, Z. X. Shen, S. G. Mhaisalkar, and J. England, Improved Photovoltaic Efficiency and Amplified Photocurrent Generation in Mesoporous n = 1 Two-Dimensional Lead−Iodide Perovskite Solar Cells, Chemistry of Materials 31, 890‑898 (2019). doi: 10.1021/acs.chemmater.8b04064.
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: Density Functional Theory (DFT)

Exchange-correlation functional: PBE-TS

K-point grid: 4X4X2

Level of relativity: atomic ZORA

Basis set definition: intermediate

B. Febriansyah, T. M. Koh, Y. Lekina, N. F. Jamaludin, A. Bruno, R. Ganguly, Z. X. Shen, S. G. Mhaisalkar, and J. England, Improved Photovoltaic Efficiency and Amplified Photocurrent Generation in Mesoporous n = 1 Two-Dimensional Lead−Iodide Perovskite Solar Cells, Chemistry of Materials 31, 890‑898 (2019). doi: 10.1021/acs.chemmater.8b04064.

Extraction method: Manually extracted from a publication
Entry added on: May 6, 2025, 4:05 p.m.
Entry added by: Chunyu Chen Mat. Sci Duke University
Last updated on: May 8, 2025, 12:23 p.m.
Last updated by: Chunyu Chen Mat. Sci Duke University

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Atomic coordinates



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