M. K. Jana, C. Liu, S. Lidin, D. J. Dirkes, W. You, V. Blum, and D. B. Mitzi, Resolving Rotational Stacking Disorder and Electronic Level Alignment in a 2D Oligothiophene-Based Lead Iodide Perovskite, Chemistry of Materials 31, 8523‑8532 (2019). doi: 10.1021/acs.chemmater.9b03208.

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Origin: experimental (T = 298.0 K)
Space group: C2/c
Lattice parameters

Crystal system: monoclinic

a:29.7184 (±0.0013) Å
b:6.1756 (±0.0003) Å
c:12.247 (±0.0005) Å
α:90°
β:92.7847 (±0.001)°
γ:90°
Fixed parameters:
  • temperature = 298.0 K
M. K. Jana, C. Liu, S. Lidin, D. J. Dirkes, W. You, V. Blum, and D. B. Mitzi, Resolving Rotational Stacking Disorder and Electronic Level Alignment in a 2D Oligothiophene-Based Lead Iodide Perovskite, Chemistry of Materials 31, 8523‑8532 (2019). doi: 10.1021/acs.chemmater.9b03208.
System description
Dimensionality: D
Sample type: single crystal

Starting materials: AE2T·HI, PbI2, HI, dimethylformamide

Product: red crystals

Description: First, a solution of PbI2 (3.7 mg) and AE2T·HI (4 mg) was cooled in 2 mL of aqueous HI (57 wt% in H2O, stabilized) and 0.6 mL of dimethylformamide in N2 atmosphere. The solution started from a temperature of 105º C and cooled to room temperature over a time period of 60 hours.

Comment: AE2T·HI was synthesized according to: Jana, M. K.; Janke, S. M.; Dirkes, D. J.; Dovletgeldi, S.; Liu, C.; Qin, X.; Gundogdu, K.; You, W.; Blum, V.; Mitzi, D. B. Direct Bandgap 2D Silver-Bismuth Iodide Double Perovskite: The Structure Directing Influence of an Oligothiophene Spacer Cation. J. Am. Chem. Soc. 2019, 141, 7955−7964.

Method: Single-crystal X-ray diffraction

Description: A Bruker APEX II CCD diffractometer at settings 50 kV and 30 mA with MoKα radiation (λ = 0.710 Å) was used to collect data. SAINT program was used to integrate data, and SADABS program was used to correct the absorption.

Extraction method: Manual entry
Entry added on: Jan. 19, 2021, 4:27 p.m.
Entry added by: Rebecca Lau Duke University
Last updated on: Jan. 19, 2021, 4:27 p.m.
Last updated by: Rebecca Lau Duke University

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