Bis(2-anthrylmethylammonium) lead bromide: atomic structure

Atomic structure
Origin: computational
Lattice parameters

Crystal system: orthorhombic

a:48.8515228 Å
b:8.005756517 Å
c:8.112567626 Å
α:89.94932075°
β:90.00691776°
γ:89.99097475°
C. Liu, unpublished, - -, -‑- (-).
System description
Dimensionality: 2D n: 1
Sample type: single crystal

Code: FHI-aims

Level of theory: density functional theory

Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr

Level of relativity: with spin-orbit coupling

C. Liu, unpublished, - -, -‑- (-).

Extraction method: from author
Entry added on: April 15, 2019, 9:54 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: Aug. 14, 2019, 9:59 p.m.
Last updated by: Xiaochen Du Duke University

Download data
Data set ID: 242 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


Atomic structure Verified
Origin: computational
Lattice parameters

Crystal system: tetragonal

a:48.61936918 Å
b:7.902692856 Å
c:8.046240976 Å
α:89.99866207°
β:79.62160895°
γ:89.99642713°
R. Song, C. Liu, D. Mitzi, Y. Kanai, and V. Blum, Structural and Electronic Tunability of Acene Alkylamines based Layered Hybrid Organic-Inorganic Perovskites from First Principles, PHYSICAL REVIEW MATERIALS 7, 084601-1‑084601-17 (2023). doi: 10.1103/PhysRevMaterials.7.084601.
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: 2x5x5

Level of relativity: atomic ZORA

Basis set definition: intermediate

R. Song, C. Liu, D. Mitzi, Y. Kanai, and V. Blum, Structural and Electronic Tunability of Acene Alkylamines based Layered Hybrid Organic-Inorganic Perovskites from First Principles, PHYSICAL REVIEW MATERIALS 7, 084601-1‑084601-17 (2023). doi: 10.1103/PhysRevMaterials.7.084601.

Extraction method: From author
Entry added on: Jan. 17, 2023, 4:53 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Jan. 17, 2023, 4:53 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 2193 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.