A. Fraccarollo, V. Cantatore, G. Boschetto, L. Marchese, and M. Cossi, Ab initio modeling of 2D layered organohalide lead perovskites, The Journal of Chemical Physics 144, 164701‑164714 (2016). doi: 10.1063/1.4947305.
Bis(phenylethylammonium) lead iodide: atomic structure

See all entries for this property (27 total)

Origin: computational
Space group: P21/a
Lattice parameters

Crystal system: monoclinic

a:17.44885 Å
b:6.89096 Å
c:8.98402 Å
α:90°
β:88.97515°
γ:90°
A. Fraccarollo, V. Cantatore, G. Boschetto, L. Marchese, and M. Cossi, Ab initio modeling of 2D layered organohalide lead perovskites, The Journal of Chemical Physics 144, 164701‑164714 (2016). doi: 10.1063/1.4947305.
System description
Dimensionality: D
Sample type: unknown

Code: CRYSTAL09

Level of theory: DFT

Exchange-correlation functional: PBESOL-D2

Basis set definition: cc-p VDZ

Comment: PEA cations were arranged in eclipsed conformation

Extraction method: Manually extracted from a publication
Entry added on: July 30, 2020, 5:47 p.m.
Entry added by: Rebecca Lau Duke University
Last updated on: March 28, 2022, 3:06 p.m.
Last updated by: Rayan C Duke University

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Data set ID: 1535 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!

Bis(phenylethylammonium) lead iodide: atomic structure

See all entries for this property (27 total)

Origin: computational
Space group: P 1
Lattice parameters

Crystal system: triclinic

a:16.42038 Å
b:5.87462 Å
c:6.064 Å
α:91.68047°
β:110.08465°
γ:97.78584°
A. Fraccarollo, V. Cantatore, G. Boschetto, L. Marchese, and M. Cossi, Ab initio modeling of 2D layered organohalide lead perovskites, The Journal of Chemical Physics 144, 164701‑164714 (2016). doi: 10.1063/1.4947305.
System description
Dimensionality: D
Sample type: unknown

Code: Crystal09

Level of theory: DFT

Exchange-correlation functional: PBESOL-D2

Basis set definition: cc-p VDZ

Extraction method: Manually extracted from a publication
Entry added on: July 30, 2020, 5:50 p.m.
Entry added by: Rebecca Lau Duke University
Last updated on: July 30, 2020, 5:50 p.m.
Last updated by: Rebecca Lau Duke University

Download data
Data set ID: 1536 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!


License

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