Bis(butylammonium) methylammonium tin iodide

Chemical Formula: CH3(CH2)3(NH3)2(CH3NH3)Sn2I7
IUPAC: bis(butylaminium) methanaminium tin iodide
Alternate Names: (BA)2(MA)Sn2I7, bis(butylaminium) methanaminium septaiodo distannate(II)
Organic: C4NH12, CNH6
Inorganic: Sn2I7, Tin iodide
Dimensionality: 2.5D n: 2
Formal Stoichiometry: C : 5 , H : 21 , N : 3 , Sn : 2 , I : 7
Atomic structure Verified

See all entries for this property (2 total)

Origin: experimental (T = 293.0 K)
Space group: Ama2
Lattice parameters

Crystal system: orthorhombic

a:8.7763 (±0.0005) Å
b:8.8581 (±0.0005) Å
c:39.497 (±0.003) Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 293.0 K
C. C. Stoumpos, L. Mao, C. D. Malliakas, and M. G. Kanatzidis, Structure−Band Gap Relationships in Hexagonal Polytypes and Low- Dimensional Structures of Hybrid Tin Iodide Perovskites, Inorganic Chemistry 56, 56‑73 (2016). doi: 10.1021/acs.inorgchem.6b02764.
System description
Dimensionality: 2.5D n: 2
Sample type: single crystal

Starting materials: distilled HI (aqueous 99.95%), H3PO2 (50% aqueous), SnCl2·2H2O (98%), CH3NH3Cl (98%), CH3(CH2)3NH2

Product: cherry-red rectangular plates

Description: Two-necked flask was charged with aqueous HI (6.8 mL, 7.58 M) and aqueous H3PO2 (1.7 mL, 9.14 M). Nitrogen was passed through the liquid to degass the solution. SnCl2•2H2O powder (2256 mg, 10 mmol) was dissolved in a solution of 57% (w/w) aqueous HI solution (20 mL, 152 mmol) and 50% aqueous H3PO2 (3.4 mL, 31 mmol) by boiling the solution and constantly stirring. This formed a bright yellow solution. Solid CH3(CH2)3NH2 (694 μL, 7 mmol) was neutralized with 57% (w/w) HI (5 mL38 mmol) via an ice bath. This resulted in a clear pale-yellow solution. CH3(CH2)3NH3I solution was added to SnI2 solution and produced a black precipitate. After the solution was boiled, stirring stopped, the solution cooled, and crystals formed for 2 hours.

Method: Single crystal X-ray diffraction

Description: SC-XRD was performed with a STOE IPDS II or IPDS 2T diffractometer with Mo Kα radiation (λ = 0.71073 Å), operating at 50 kV and 40 mA. Integration/numerical absorption corrections were executed with X-AREA, X-RED, and X-SHAPE programs.

C. C. Stoumpos, L. Mao, C. D. Malliakas, and M. G. Kanatzidis, Structure−Band Gap Relationships in Hexagonal Polytypes and Low- Dimensional Structures of Hybrid Tin Iodide Perovskites, Inorganic Chemistry 56, 56‑73 (2016). doi: 10.1021/acs.inorgchem.6b02764.

Extraction method: Manually extracted from a publication
Entry added on: July 13, 2020, 3:52 a.m.
Entry added by: Rebecca Lau Duke University
Last updated on: Aug. 3, 2022, 12:21 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 1315 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


Band gap (optical, diffuse reflectance) Verified
Origin: experimental (T = 298.0 K)
Space group: Ama2
Band gap (optical, diffuse reflectance)

Crystal system: orthorhombic

Band gap (optical, diffuse reflectance), eV
Fixed parameters:
  • temperature = 298.0 K
C. C. Stoumpos, L. Mao, C. D. Malliakas, and M. G. Kanatzidis, Structure−Band Gap Relationships in Hexagonal Polytypes and Low- Dimensional Structures of Hybrid Tin Iodide Perovskites, Inorganic Chemistry 56, 56‑73 (2016). doi: 10.1021/acs.inorgchem.6b02764.
System description
Dimensionality: 2.5D n: 2
Sample type: bulk polycrystalline

Starting materials: distilled HI (aqueous 99.95%), H3PO2 (50% aqueous), SnCl2·2H2O (98%), CH3NH3Cl (98%), CH3(CH2)3NH2

Product: cherry-red rectangular plates

Description: Two-necked flask was charged with aqueous HI (6.8 mL, 7.58 M) and aqueous H3PO2 (1.7 mL, 9.14 M). Nitrogen was passed through the liquid to degass the solution. SnCl2•2H2O powder (2256 mg, 10 mmol) was dissolved in a solution of 57% (w/w) aqueous HI solution (20 mL, 152 mmol) and 50% aqueous H3PO2 (3.4 mL, 31 mmol) by boiling the solution and constantly stirring. This formed a bright yellow solution. Solid CH3(CH2)3NH2 (694 μL, 7 mmol) was neutralized with 57% (w/w) HI (5 mL38 mmol) via an ice bath. This resulted in a clear pale-yellow solution. CH3(CH2)3NH3I solution was added to SnI2 solution and produced a black precipitate. After the solution was boiled, stirring stopped, the solution cooled, and crystals formed for 2 hours.

Method: UV-vis absorption (diffuse reflectance)

Description: Diffuse-reflectance measurements were performed and collected at room temperature. A Shimadzu UV-3600 PC double-beam and double monochromator spectrophotometer (operating between 200 to 2500 nm) was used.BaSO4 was used as a nonabsorbing reflectance reference. Generated reflectance v. wavelength data was used to estimate the band gap. The Kubelka-Munk equation α/S = (1-R)^{2}/(2R) was used.

C. C. Stoumpos, L. Mao, C. D. Malliakas, and M. G. Kanatzidis, Structure−Band Gap Relationships in Hexagonal Polytypes and Low- Dimensional Structures of Hybrid Tin Iodide Perovskites, Inorganic Chemistry 56, 56‑73 (2016). doi: 10.1021/acs.inorgchem.6b02764.

Extraction method: Manually extracted from a publication
Entry added on: July 13, 2020, 3:54 a.m.
Entry added by: Rebecca Lau Duke University
Last updated on: Aug. 3, 2022, 12:21 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 1316 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 Verified

See all entries for this property (2 total)

Origin: experimental (T = 298.0 K)
Space group: Ama2
C. C. Stoumpos, L. Mao, C. D. Malliakas, and M. G. Kanatzidis, Structure−Band Gap Relationships in Hexagonal Polytypes and Low- Dimensional Structures of Hybrid Tin Iodide Perovskites, Inorganic Chemistry 56, 56‑73 (2016). doi: 10.1021/acs.inorgchem.6b02764.
System description
Dimensionality: 2.5D n: 2
Sample type: bulk polycrystalline

Starting materials: distilled HI (aqueous 99.95%), H3PO2 (50% aqueous), SnCl2·2H2O (98%), CH3NH3Cl (98%), CH3(CH2)3NH2

Product: cherry-red rectangular plates

Description: Two-necked flask was charged with aqueous HI (6.8 mL, 7.58 M) and aqueous H3PO2 (1.7 mL, 9.14 M). Nitrogen was passed through the liquid to degass the solution. SnCl2•2H2O powder (2256 mg, 10 mmol) was dissolved in a solution of 57% (w/w) aqueous HI solution (20 mL, 152 mmol) and 50% aqueous H3PO2 (3.4 mL, 31 mmol) by boiling the solution and constantly stirring. This formed a bright yellow solution. Solid CH3(CH2)3NH2 (694 μL, 7 mmol) was neutralized with 57% (w/w) HI (5 mL38 mmol) via an ice bath. This resulted in a clear pale-yellow solution. CH3(CH2)3NH3I solution was added to SnI2 solution and produced a black precipitate. After the solution was boiled, stirring stopped, the solution cooled, and crystals formed for 2 hours.

Method: UV-vis absorption (diffuse reflectance)

Description: Diffuse-reflectance measurements were performed and collected at room temperature. A Shimadzu UV-3600 PC double-beam and double monochromator spectrophotometer (operating between 200 to 2500 nm) was used.BaSO4 was used as a nonabsorbing reflectance reference.

C. C. Stoumpos, L. Mao, C. D. Malliakas, and M. G. Kanatzidis, Structure−Band Gap Relationships in Hexagonal Polytypes and Low- Dimensional Structures of Hybrid Tin Iodide Perovskites, Inorganic Chemistry 56, 56‑73 (2016). doi: 10.1021/acs.inorgchem.6b02764.

Extraction method: Engauge Digitizer
Entry added on: July 13, 2020, 4:06 a.m.
Entry added by: Rebecca Lau Duke University
Last updated on: Aug. 3, 2022, 12:21 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 1318 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: Cmc21
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: 2.5D n: 2
Sample type: single crystal

Starting materials: BAI, MAI, 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 0.43mmol BAI, 0.2mmol MAI, 0.59mmol 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, 1 p.m.
Entry added by: Kelly Ma
Last updated on: Jan. 11, 2024, 9:49 p.m.
Last updated by: Kelly Ma

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Data set ID: 2444 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: 2.5D n: 2
Sample type: powder

Starting materials: BAI, MAI, 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 0.43mmol BAI, 0.2mmol MAI, 0.59mmol 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, 10:49 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: 2453 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: 2.5D n: 2
Sample type: single crystal

Starting materials: BAI, MAI, 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 0.43mmol BAI, 0.2mmol MAI, 0.59mmol 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, 9:36 p.m.
Entry added by: Kelly Ma
Last updated on: Feb. 29, 2024, 9:36 p.m.
Last updated by: Kelly Ma

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Data set ID: 2488 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!


License

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