Bis(phenethylammonium) tin iodide: atomic structure

Atomic structure Verified
Origin: experimental (T = 150.0 K)
Space group: P-1
Lattice parameters

Crystal system: triclinic

a:8.6484 (±0.0005) Å
b:8.6467 (±0.0005) Å
c:32.461 (±0.002) Å
α:85.1499 (±0.0017)°
β:85.1329 (±0.0018)°
γ:89.5023 (±0.0016)°
Fixed parameters:
  • temperature = 150.0 K
Y. Gao, Z. Wei, P. Yoo, E. Shi, M. Zeller, C. Zhu, P. Liao, and L. Dou, Highly Stable Lead-Free Perovskite Field-Effect Transistors Incorporating Linear π‐Conjugated Organic Ligands, Journal of the American Chemical Society 141, 15577‑15585 (2019). doi: 10.1021/jacs.9b06276.
System description
Dimensionality: 2D n: 1
Sample type: single crystal

Starting materials: phenylethylammonium iodide (PEAI), tin (II) iodide (SnI2), gamma-bytrolactone (GBL)

Product: Red plate-like crystals

Description: Single crystals of were obtained by dissolving stoichiometric amounts of the organic salt and SnI2 in gamma-bytrolactone (GBL) (0.1 M), and then performing vapor diffusion of chloroform and chlorobenzene.

Comment: For more detail, please refer to the following literature: Kagan, C. R.; Mitzi, D. B.; Dimitrakopoulos, C. D., Organic-Inorganic Hybrid Materials as Semiconducting Channels in Thin-Film Field-Effect Transistors. Science 1999, 286 (5441), 945-947.

Method: Single-crystal X-Ray Diffraction

Description: A Bruker Quest diffractometer with kappa geometry, I-μ-S microsource X-ray tube (Cu Kα radiation, λ = 1.54178 Å), Photon2 CMOS area detector, and multilayer mirror for monochromatization was used. Data was scanned and corrected with APEX3, space groups were solved using XPREP in SHELXTL

Y. Gao, Z. Wei, P. Yoo, E. Shi, M. Zeller, C. Zhu, P. Liao, and L. Dou, Highly Stable Lead-Free Perovskite Field-Effect Transistors Incorporating Linear π‐Conjugated Organic Ligands, Journal of the American Chemical Society 141, 15577‑15585 (2019). doi: 10.1021/jacs.9b06276.

Extraction method: Manually extracted from a publication
Entry added on: June 23, 2020, 10:46 p.m.
Entry added by: Rebecca Lau Duke University
Last updated on: June 8, 2022, 4:58 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 965 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 = 203.2 K)
Space group: C2/m
Lattice parameters

Crystal system: monoclinic

a:32.299 (±0.004) Å
b:6.1042 (±0.0007) Å
c:6.1378 (±0.0007) Å
α:90°
β:93.961 (±0.004)°
γ:90°
Fixed parameters:
  • temperature = 203.2 K
Y. Takahashi, R. Obara, K. Nakagawa, M. Nakano, J. Tokita, and T. Inabe, Tunable Charge Transport in Soluble Organic–Inorganic Hybrid Semiconductors, Chemistry of Materials 19, 6312‑6316 (2007). doi: 10.1021/cm702405c.
System description
Dimensionality: 2D n: 1
Sample type: single crystal

Starting materials: HI, H3PO2, anhydrous ethanol, SnI2, organic cation iodide salt

Product: Dark plate-like crystals

Description: Stoichiometric ratios of purified SnI2 and the organic cation iodide salt were added to either an HI or ethanol solution in an inert atmosphere. The solids were fully dissolved by raising the ethanol solutions to 65 degrees Celsius and the HI solutions to 75 degrees. The solutions were then cooled at the rate of 1.5 degrees per hour until 5 degrees was reached, over which time crystals precipitated.

Method: Single-crystal X-ray diffraction

Description: Data were recorded using a Rigaku R-AXIS rapid imaging plate diffractometer with graphite-monochromated Mo Kα radiation (λ = 0.71069 Å).

Y. Takahashi, R. Obara, K. Nakagawa, M. Nakano, J. Tokita, and T. Inabe, Tunable Charge Transport in Soluble Organic–Inorganic Hybrid Semiconductors, Chemistry of Materials 19, 6312‑6316 (2007). doi: 10.1021/cm702405c.

Extraction method: Manually extracted from a publication
Entry added on: July 9, 2020, 2:20 p.m.
Entry added by: Andrew Levin NREL
Last updated on: June 7, 2022, 4:53 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 1211 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
Method: Single-Crystal X-ray Difffraction
Origin: experimental (T = 150.0 K)
Space group: P-1
Lattice parameters

Crystal system: triclinic

a:8.6441 (±0.0007) Å
b:8.6529 (±0.0007) Å
c:16.451 (±0.0014) Å
α:94.678 (±0.003)°
β:100.367 (±0.003)°
γ:90.489 (±0.003)°
Fixed parameters:
  • temperature = 150.0 K
Y. Li, H. Zhou, M. Xia, H. Chen, T. Wang, H. Gao, X. Sheng, Y. Han, Z. Chen, L. Dou, H. Zhu, and E. Shi, Phase-pure 2D tin halide perovskite thin flakes for stable lasing, Science Advances 9, eadh0517‑eadh0517 (2023). doi: 10.1126/sciadv.adh0517.
System description
Dimensionality: 2D n: 1
Sample type: single crystal

Starting materials: PEAI, SnI2, HI, H3PO2

Product: Single crystals of 2D tin halide perovskites. Thin flakes were then exfoliated from the single crystals.

Description: Single crystals synthesized by slow cooling method. Growth solution prepared with 0.16mmol PEAI, 0.40mmol SnI2, 2mL HI, and 0.2mL H3PO2 in a sealed glass vial and placed in a muffle furnace and heated until completely dissolved. Solution cooled to room temperature at a rate of 2°C/hour. Crystals were then dried and stored in a nitrogen glove box.

Method: Single crystal X-ray diffraction

Description: PXRD performed by Bruker D8 Advance instrument scanning at 0.02° per step with a copper target. All single crystals were analyzed using a Bruker AXS D8 Venture diffractometer with a high-intensity diamond Cu/Mo hybrid dual-microfocal x-ray tube. All data collecting and processing was completed using APEX4 software. Full matrix least squares against F2 method was used for further refinement of structures.

Y. Li, H. Zhou, M. Xia, H. Chen, T. Wang, H. Gao, X. Sheng, Y. Han, Z. Chen, L. Dou, H. Zhu, and E. Shi, Phase-pure 2D tin halide perovskite thin flakes for stable lasing, Science Advances 9, eadh0517‑eadh0517 (2023). doi: 10.1126/sciadv.adh0517.

Extraction method: Manual from article
Entry added on: Jan. 23, 2024, 8:47 a.m.
Entry added by: Kelly Ma
Last updated on: Jan. 23, 2024, 8:47 a.m.
Last updated by: Kelly Ma

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Data set ID: 2460 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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