5,5‘‘‘-bis(aminoethyl)-2,2‘:5‘,2‘‘:5‘‘,2‘‘‘-quaterthiophene lead chloride: atomic structure

Atomic structure Verified
Origin: computational
Lattice parameters

Crystal system: triclinic

a:40.85056467 Å
b:11.29489724 Å
c:10.94887555 Å
α:90.01889107°
β:91.755904°
γ:89.98766217°
C. Liu, W. Huhn, K. Du, A. Vazquez-Mayagoitia, D. Dirkes, W. You, Y. Kanai, D. Mitzi, and V. Blum, Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites, Physical Review Letters 121, 146401-1‑146401-6 (2018). doi: 10.1103/PhysRevLett.121.146401.
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

Comment: Using the experimental structure of AE4TPbBr4 [1], also in Dataset ID 217. Replace the Br atoms with Cl. Refer to SI Part IX for more details. [1] D. B. Mitzi, K. Chondroudis, and C. R. Kagan, Inorg. Chem. 38, 6246 (1999).

C. Liu, W. Huhn, K. Du, A. Vazquez-Mayagoitia, D. Dirkes, W. You, Y. Kanai, D. Mitzi, and V. Blum, Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites, Physical Review Letters 121, 146401-1‑146401-6 (2018). doi: 10.1103/PhysRevLett.121.146401.

Extraction method: from author
Entry added on: April 15, 2019, 9:54 p.m.
Entry added by: Xiaochen Du Duke University
Last updated on: July 11, 2019, 11:12 p.m.
Last updated by: Xiaochen Du Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 237 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
all-anti-AE4TPbCl4
Origin: computational
Lattice parameters

Crystal system: triclinic

a:40.85056467 Å
b:11.29489724 Å
c:10.94887555 Å
α:90.01889107°
β:91.755904°
γ:89.98766217°
C. Liu, unpublished, - -, -‑- (-).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

Comment: Based on the experimental structure of AE4TPbBr4 [1], also in Dataset ID 217. [1] D. B. Mitzi, K. Chondroudis, and C. R. Kagan, Inorg. Chem. 38, 6246 (1999).

C. Liu, unpublished, - -, -‑- (-).

Extraction method: From author, HSE06+SOC
Entry added on: April 15, 2019, 9:54 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: July 12, 2019, midnight
Last updated by: Xiaochen Du Duke University

Download data
Data set ID: 238 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.