Bis(butylammonium) lead bromide: atomic structure

Atomic structure Verified
Origin: experimental (T = 298.0 K)
Space group: P b c a
Lattice parameters

Crystal system: orthorhombic

a:8.3343 (±0.0003) Å
b:8.2225 (±0.0004) Å
c:27.6171 (±0.0015) Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 298.0 K
M. D. Smith, A. Jaffe, E. R. Dohner, A. M. Lindenberg, and H. I. Karunadasa, Structural origins of broadband emission from layered Pb–Br hybrid perovskites, Chemical Science 8, 4497‑4504 (2017). doi: 10.1039/c7sc01590a.
System description
Dimensionality: 2D n: 1
Sample type: single crystal

Starting materials: n-butylamine, PbBr2, HBr

Product: plate-like colorless crystals

Description: 0.34 mmol PbBr2, 0.7 mmol n-butylamine are mixed in 3 mL of 9M HBr. The mixture is then heated to 100 ˚C for 2 h to dissolve the solid, and then slowly cooled down to room temperature at −2 °C·hr−1.

Method: Single crystal X-ray diffraction

Description: Frames were collected using Bruker D8 Venture diffractometer equipped with a Photon 100 CMOS detector employing Mo Kα radiation (λ=0.71073 Å).

M. D. Smith, A. Jaffe, E. R. Dohner, A. M. Lindenberg, and H. I. Karunadasa, Structural origins of broadband emission from layered Pb–Br hybrid perovskites, Chemical Science 8, 4497‑4504 (2017). doi: 10.1039/c7sc01590a.

Entry added on: Aug. 15, 2019, 3:05 p.m.
Entry added by: Xixi Qin Duke University
Last updated on: June 22, 2022, 9:59 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 489 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: experimental (T = 100.0 K)
Space group: P b c a
Lattice parameters

Crystal system: orthorhombic

a:8.2229 (±0.0005) Å
b:8.11 (±0.0005) Å
c:27.3179 (±0.0016) Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 100.0 K
H. Chen, J. Lin, J. Kang, Q. Kong, D. Lu, J. Kang, M. Lai, L. N. Quan, Z. Lin, J. Jin, L. Wang, M. F. Toney, and P. Yang, Structural and spectral dynamics of single-crystalline Ruddlesden-Popper phase halide perovskite blue light-emitting diodes, Science Advances 6, eaay4045‑eaay4045 (2020). doi: 10.1126/sciadv.aay4045.
System description
Dimensionality: 2D n: 1
Sample type: single crystal

Starting materials: BABr (synthesized), PbBr2, HBr

Product: Colorless single crystals

Description: (BA)2PbBr4 crystals were synthesized by mixing BABr, and PbBr2 into a saturated HBr solution at a molar ratio of 2:1. Complete dissolution was achieved by heating to boiling with constant stirring for ~30 minutes. Upon slowly cooling, at a rate of 1°C/min to room temperature, the crystals precipitated. The crystals were removed by suction filtration and were dried in a vacuum.

Method: Single-crystal X-ray diffraction

Description: A synchrotron radiation source ( λ = 0.7749 Å) in a nitrogen atmosphere was used for the SCXRD data. The crystals were mounted on a Bruker diffractometer using a Kapton tip. Nitrogen cryogen with a temperature controller precisely adjusted the temperature during measurement. APEX 3 software was used for data reduction and SADABS software was used for multiscan absorption correction. Structure calculations were performed using the SHELXTL program.

H. Chen, J. Lin, J. Kang, Q. Kong, D. Lu, J. Kang, M. Lai, L. N. Quan, Z. Lin, J. Jin, L. Wang, M. F. Toney, and P. Yang, Structural and spectral dynamics of single-crystalline Ruddlesden-Popper phase halide perovskite blue light-emitting diodes, Science Advances 6, eaay4045‑eaay4045 (2020). doi: 10.1126/sciadv.aay4045.

Entry added on: June 26, 2020, 5:55 p.m.
Entry added by: Andrew Levin NREL
Last updated on: May 4, 2022, 3:07 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 995 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



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