Bis(butylammonium) tin iodide

Chemical Formula: C8H24N2SnI4
IUPAC: bis(butane-1-aminium) tin(II) iodide
Alternate Names: bis(butane-1-aminium) tetraiodostannate(II), (C4H9NH3)2SnI4, (C4H12N)2SnI4, (BA)2SnI4, (C4)2SnI4, bis(butylaminium) tetraiodostannate(II)
Organic: C4H12N
Inorganic: SnI4, Tin iodide
Dimensionality: 2D n: 1
Formal Stoichiometry: C : 8 , H : 24 , N : 2 , Sn : 1 , I : 4
Atomic structure

See all entries for this property (3 total)

Origin: experimental (T = 128.2 K)
Space group: P b c a
Lattice parameters

Crystal system: orthorhombic

a:8.9315 (±0.0007) Å
b:26.023 (±0.003) Å
c:8.4082 (±0.0007) Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 128.2 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, Ethanol, SnI2, butylammonium iodide (BAI)

Product: dark purple plate-like crystals

Description: In an inert atmosphere, stoichiometric quantities of BAI and SnI2 were added to HI. The solution was heated to 75°C to dissolve the solids and subsequently cooled to 5 °C at a rate of 1.5 °C/hour.

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, 2:13 p.m.
Entry added by: Andrew Levin NREL
Last updated on: Dec. 12, 2023, 2:22 p.m.
Last updated by: Volker Blum Duke University

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Data set ID: 1209 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


Photoluminescence peak position Verified
Origin: experimental (T = 298.0 K)
Space group: P b c a
Photoluminescence peak position

Crystal system: orthorhombic

Photoluminescence peak position, nm
Fixed parameters:
  • temperature = 298.0 K
D. Mitzi, Synthesis, Crystal Structure, and Optical and Thermal Properties of (C4H9NH3)2MI4 (M = Ge, Sn, Pb), Chem. Mater. 8, 791‑800 (1996). doi: 10.1021/cm9505097.
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

Starting materials: SnI2, HI, C4H9NH2

Product: Dark red sheetlike crystals

Description: Grow the crystals under slowly-cooled aqueous hydriodic acid solutions. Perform all synthetic steps and crystal manipulations after synthesis in an inert atmosphere to prevent oxidation. Dissolve 0.481 g (1.29 mmol) of SnI2 in 2 mL of concentrated (57 wt %) aqueous HI solvent under flowing argon at 90 °C. In a separate tube, dissolve 2.58 mmol of (C4H9NH2).HI in 3 mL of concentrated HI solution and add to the metal halide solution. Ramp the solution temperature at 2 °C/h from 90 to -10 °C, filter the crystals formed under argon or nitrogen and dry in argon at 80 °C.

Method: Photoluminescence

Description: Collect the photoluminescence spectra within several hours after the crystals were synthesized, and maintain the samples in an argon-filled cell during measurement to prevent degradation. The photoluminescence spectra were excited by 457.9 nm (2.71 eV) light from an argon ion laser. This light was strongly absorbed by each sample, ensuring that the observed luminescence came from the front side of the samples. The excitation density was below 1 W cm-2. Refer to Page 794 for details.

D. Mitzi, Synthesis, Crystal Structure, and Optical and Thermal Properties of (C4H9NH3)2MI4 (M = Ge, Sn, Pb), Chem. Mater. 8, 791‑800 (1996). doi: 10.1021/cm9505097.

Extraction method: Engauge Digitizer, Figure 5
Entry added on: May 23, 2019, noon
Entry added by: Xiaochen Du Duke University
Last updated on: June 22, 2022, 10:08 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 388 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!

Band gap (fundamental)
Origin: computational
Band gap (fundamental)

Crystal system: orthorhombic

Band gap (fundamental), eV
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

Code: CAESER Software Suite

Level of theory: Semiempirical model: Extended Huckel Method

Comment: The atomic parameters for Sn and I determined by the X-ray structure analyses were used.

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, 2:45 p.m.
Entry added by: Andrew Levin NREL
Last updated on: Dec. 12, 2023, 2:22 p.m.
Last updated by: Volker Blum Duke University

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Data set ID: 1217 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!

Resistivity
Origin: experimental
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: Single 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: Four-probe DC conductivity

Description: The standard four-probe method was used to measure the DC conductivity. Carbon paste was applied over the sample to mount two gold wires on either end of the sample as the current source. The two remaining wires, the voltage probes, were attached to the surface also via the carbon paste. The sample was kept in vacuum over the duration of the experiments, over the temperature range 5 to 300 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.

Extraction method: Engauge digitizer
Entry added on: July 9, 2020, 3:23 p.m.
Entry added by: Andrew Levin NREL
Last updated on: Dec. 12, 2023, 2:23 p.m.
Last updated by: Volker Blum Duke University

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Data set ID: 1227 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!

Photoluminescence

See all entries for this property (2 total)

Origin: experimental
Space group: Pbca
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: BAI, 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 0.45mmol BAI, 0.40mmol SnI2, 1mL HI, and 0.1mL 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: Photoluminescence spectroscopy

Description: Samples excited with mercury fluorescence light source (C-LHGFI HG LAMP). The flourescence filter cube contains a bandpass filter from 330-385 nm for excitation, a dichroic mirror with a cutoff wavelength of 400nm for light splitting, and a long pass filter of 410nm for emission. PL spectra were collected by Princeton Instruments spectrometer (HRS-300S).

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: Dec. 12, 2023, 12:16 p.m.
Entry added by: Kelly Ma
Last updated on: Dec. 12, 2023, 2:49 p.m.
Last updated by: Kelly Ma

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Data set ID: 2441 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!

Absorption spectrum
Origin: experimental
Space group: Pbca
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: BAI, SnI2, HI, H3PO2

Product: Single crystals of 2D tin halide perovskites

Description: Single crystals synthesized by slow cooling method. Growth solution prepared with 0.45mmol BAI, 0.40mmol SnI2, 1mL HI, and 0.1mL 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: UV-Vis absorption

Description: UV-vis absorption spectra collected by CRAIC 20/30PV Pro instrument. Transmission (T) and reflection (R) spectra collected at the same location. abs. = -log[T/(1-R)] used to transform relationship between absorption spectrum and wavelength.

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: Dec. 12, 2023, 1:21 p.m.
Entry added by: Kelly Ma
Last updated on: Dec. 12, 2023, 2:23 p.m.
Last updated by: Volker Blum Duke University

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Data set ID: 2446 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!

Powder X-ray diffraction
Origin: experimental
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: powder

Starting materials: BAI, 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 0.45mmol BAI, 0.40mmol SnI2, 1mL HI, and 0.1mL 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: Powder X-ray diffraction (PXRD)

Description: Phase purity of as synthesized BA2MA(n-1)Sn(n)I(3n+1) crystals were confirmed by PXRD. No impurity signals observed. 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. 11, 2024, 10:51 p.m.
Entry added by: Kelly Ma
Last updated on: Jan. 12, 2024, 10:42 a.m.
Last updated by: Kelly Ma

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Data set ID: 2454 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!

Exciton binding energy
Origin: experimental
Exciton binding energy

Crystal system: unknown

Exciton binding energy, meV
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: BAI, 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 0.45mmol BAI, 0.40mmol SnI2, 1mL HI, and 0.1mL 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: Arrhenius formula fitting

Description: Temperature dependent PL measurements were conducted by combining a Linkam THMS600 stage with the Witec system. Air was purged from stage chamber with dry nitrogen to remove water and oxygen. Cooling rate set to 20 degrees Celsius/min. 50x objective lens used for signal collecting. Exciton binding energies extracted from Arrhenius formula fitting from the integrated PL intensity.

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.

Entry added on: Feb. 29, 2024, 9:34 p.m.
Entry added by: Kelly Ma
Last updated on: Feb. 29, 2024, 9:34 p.m.
Last updated by: Kelly Ma

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Data set ID: 2487 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!


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