Guanidinium tin iodide: atomic structure

Atomic structure
thermodynamic phase
Origin: experimental (T = 100.0 K)
Space group: P 2₁/c
Lattice parameters

Crystal system: monoclinic

a:9.3044 (±0.0004) Å
b:21.1918 (±0.001) Å
c:18.5797 (±0.0007) Å
α:90°
β:119.962 (±0.003)°
γ:90°
Fixed parameters:
  • temperature = 100.0 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: 3D
Sample type: single crystal

Starting materials: distilled HI (aqueous 99.95%), H3PO2 (50% aqueous), SnI2 (synthesized from Sn granules, and I2 (99.8%)), C(NH2)3I (synthesized from (C(NH2)3)2CO3 (99%) and HI)

Product: Dark red (after exposure to air for 30 min, product became black oxidized species).

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. SnI2 (372 mg, 1 mmol) was dissolved in solution, and flask was heated to boiling (~130 ºC) via an oil bath. A bright yellow solution formed under magnetic stirring. Solid C(NH2)3I (187 mg, 1 mmol) was added to the solution, and the solution was then heated at 120º C for 2 hours, then cooled to room temperature.which created a dense pale-yellow precipitate. Solution was stirred for 5 more minutes and then cooled to room temperature.

Method: Dark red (after exposure to air for 30 min, product became black oxidized species).

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, 2:01 a.m.
Entry added by: Rebecca Lau Duke University
Last updated on: Aug. 2, 2022, 7:44 p.m.
Last updated by: Rayan C Duke University

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Data set ID: 1283 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
kinetic phase
Origin: experimental (T = 100.0 (±2.0) K)
Space group: P-1
Lattice parameters

Crystal system: triclinic

a:9.2424 (±0.0005) Å
b:12.6314 (±0.0007) Å
c:14.3871 (±0.0008) Å
α:67.071 (±0.004)°
β:85.695 (±0.004)°
γ:88.087 (±0.004)°
Fixed parameters:
  • temperature = 100.0 (±2.0) 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: 3D
Sample type: single crystal

Starting materials: distilled HI (aqueous 99.95%), H3PO2 (50% aqueous), SnI2 (synthesized from Sn granules, and I2 (99.8%)), C(NH2)3I (synthesized from (C(NH2)3)2CO3 (99%) and HI)

Product: red, rectangular crystals

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. SnI2 (744 mg, 2 mmol) was dissolved in solution, and flask was heated to boiling (~130 ºC) via an oil bath. A bright yellow solution formed under magnetic stirring. Solid C(NH2)3I (750 mg, 4 mmol) was added to the solution, and the solution was heated to 120º C. The solution then cooled to room temperature, and crystals grew in the mother liquor for 24 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, 2:07 a.m.
Entry added by: Rebecca Lau Duke University
Last updated on: Aug. 3, 2022, 10:45 a.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 1284 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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