A. H. Slavney, R. W. Smaha, I. C. Smith, A. Jaffe, D. Umeyama, and H. I. Karunadasa, Chemical Approaches to Addressing the Instability and Toxicity of Lead-Halide Perovskite Absorbers, Inorganic Chemistry 56, 46‑55 (2017). doi: 10.1021/acs.inorgchem.6b01336.
Origin: experimental (T = 100.0 K)
Space group: P 2₁/c
Lattice parameters

Crystal system: monoclinic

a:16.5278 (±0.0009) Å
b:8.562 (±0.0004) Å
c:8.7273 (±0.0005) Å
α:90°
β:99.531 (±0.003)°
γ:90°
Fixed parameters:
  • temperature = 100.0 K
A. H. Slavney, R. W. Smaha, I. C. Smith, A. Jaffe, D. Umeyama, and H. I. Karunadasa, Chemical Approaches to Addressing the Instability and Toxicity of Lead-Halide Perovskite Absorbers, Inorganic Chemistry 56, 46‑55 (2017). doi: 10.1021/acs.inorgchem.6b01336.
System description
Dimensionality: D
Sample type: single crystal

Starting materials: Hydroiodic acid (55-57% w/w containing 1.5% hypophosphorous acid as stabilizer), 4-fluorophenethylamine, PbI2, acetone, nitromethane, NaI

Product: orange, plate-shaped crystals

Description: (FPEA)I was first synthesized by adding concentrated hydroiodic acid (2.4 mL) to 4-fluorphenethylamine (2.0 mL) at 0º C. A colorless precipitate formed, and the solid was filtered and washed with dethyl ether. A 60º C, saturated isopropanol solution was cooled to -10º C and (FPEA)I resulted. The perovskite crystals were formed by dissolving solid (FPEA)I (12 mg, 0.043 mmol) and PbI2 (10 mg, 0.022 mmol) in acetone (10 mL) and nitromethane (5mL). To enhance solubility, solid NaI (6.5 mg, 0.043 mmol) was added and orange, plate-shaped crystals formed over 6 days from slow solvent evaporation.

Method: Single crystal X-Ray Diffraction

Description: Conducted on Beamline 11.3.1. Crystals were coated with Paratone-N oil, placed on a MiTeGen sample mount, and then mounted on the goniometer head of Bruker d85 diffractometer with Photon 100 CMOS detector. Data were corrected for Lorentz and polarization effects via SAINT v8.34A and for absorption effects via TWINABS V2012/I4. The incident radiation was 0.7749 Å.

Comment: All were solved using APEX3 and refined using SHELXTL and OLEX2 software

Entry added on: May 10, 2020, 6:17 p.m.
Entry added by: Rebecca Lau Duke University
Last updated on: June 15, 2022, 8:35 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 826 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!

Origin: experimental (T = 100.0 K)
Space group: C2/c
Lattice parameters

Crystal system: monoclinic

a:45.079 (±0.002) Å
b:8.6229 (±0.0004) Å
c:8.744 (±0.0004) Å
α:90°
β:94.387 (±0.002)°
γ:90°
Fixed parameters:
  • temperature = 100.0 K
A. H. Slavney, R. W. Smaha, I. C. Smith, A. Jaffe, D. Umeyama, and H. I. Karunadasa, Chemical Approaches to Addressing the Instability and Toxicity of Lead-Halide Perovskite Absorbers, Inorganic Chemistry 56, 46‑55 (2017). doi: 10.1021/acs.inorgchem.6b01336.
System description
Dimensionality: D
Sample type: single crystal

Starting materials: Hydroiodic acid (55-57% w/w containing 1.5% hypophosphorous acid as stabilizer), 4-fluorophenethylamine, PbI2, acetone, nitromethane, NaI, methylammonium iodide (MAI)

Product: light red, plate-shaped crystals

Description: (FPEA)I was first synthesized by adding concentrated hydroiodic acid (2.4 mL) to 4-fluorphenethylamine (2.0 mL) at 0º C. A colorless precipitate formed, and the solid was filtered and washed with dethyl ether. A 60º C, saturated isopropanol solution was cooled to -10º C and (FPEA)I resulted. The perovskite crystals were formed by dissolving solid (FPEA)I (5.8 mg, 0.022 mmol), (MA)I (1.7 mg, 0.011 mmol), and PbI2 (10 mg, 0.022 mmol) in acetone (10 mL) and nitromethane (5mL). To enhance solubility, solid NaI (6.5 mg, 0.043 mmol) was added and light red, plate-shaped crystals formed over 6 days from slow solvent evaporation.

Method: Single crystal X-Ray Diffraction

Description: Conducted on Beamline 11.3.1. Crystals were coated with Paratone-N oil, placed on a MiTeGen sample mount, and then mounted on the goniometer head of Bruker d85 diffractometer with Photon 100 CMOS detector. Data were corrected for Lorentz and polarization effects via SAINT v8.34A and for absorption effects via TWINABS V2012/I4. The incident radiation was 0.6888 Å.

Comment: All were solved using APEX3 and refined using SHELXTL and OLEX2 software

Extraction method: Manually extracted from a publication
Entry added on: May 10, 2020, 6:25 p.m.
Entry added by: Rebecca Lau Duke University
Last updated on: June 15, 2022, 8:35 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 828 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!

See all entries for this property (2 total)

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

Crystal system: monoclinic

a:29.0119 (±0.0018) Å
b:8.6827 (±0.0005) Å
c:8.7609 (±0.0006) Å
α:90°
β:95.003 (±0.004)°
γ:90°
Fixed parameters:
  • temperature = 100.0 K
A. H. Slavney, R. W. Smaha, I. C. Smith, A. Jaffe, D. Umeyama, and H. I. Karunadasa, Chemical Approaches to Addressing the Instability and Toxicity of Lead-Halide Perovskite Absorbers, Inorganic Chemistry 56, 46‑55 (2017). doi: 10.1021/acs.inorgchem.6b01336.
System description
Dimensionality: D
Sample type: single crystal

Starting materials: Hydroiodic acid (55-57% w/w containing 1.5% hypophosphorous acid as stabilizer), 4-fluorophenethylamine, PbI2, acetonitrile, nitromethane, NaI, methylammonium iodide (MAI)

Product: dark red, plate-shaped crystals

Description: (FPEA)I was first synthesized by adding concentrated hydroiodic acid (2.4 mL) to 4-fluorphenethylamine (2.0 mL) at 0º C. A colorless precipitate formed, and the solid was filtered and washed with dethyl ether. A 60º C, saturated isopropanol solution was cooled to -10º C and (FPEA)I resulted. The perovskite crystals were formed by dissolving solid (FPEA)I (3.9 mg, 0.014 mmol), (MA)I (2.3 mg, 0.014 mmol), and PbI2 (10 mg, 0.022 mmol) in acetonitrile (8 mL) and nitromethane (5mL). To enhance solubility, solid NaI (6.5 mg, 0.043 mmol) was added, and dark red, plate-shaped crystals formed over 6 days from slow solvent evaporation.

Method: Single crystal X-Ray Diffraction

Description: Conducted on Beamline 11.3.1. Crystals were coated with Paratone-N oil, placed on a MiTeGen sample mount, and then mounted on the goniometer head of Bruker d85 diffractometer with Photon 100 CMOS detector. Data were corrected for Lorentz and polarization effects via SAINT v8.34A and for absorption effects via TWINABS V2012/I4. The incident radiation was 0.7749 Å.

Comment: All were solved using APEX3 and refined using SHELXTL and OLEX2 software

Extraction method: Manually extracted from a publication
Entry added on: May 10, 2020, 6:30 p.m.
Entry added by: Rebecca Lau Duke University
Last updated on: June 15, 2022, 8:34 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 830 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!

See all entries for this property (2 total)

Origin: experimental (T = 298.0 K)
Lattice parameters

Crystal system: monoclinic

a:29.164 (±0.005) Å
b:8.7654 (±0.0014) Å
c:8.8626 (±0.0014) Å
α:90°
β:94.738 (±0.004)°
γ:90°
Fixed parameters:
  • temperature = 298.0 K
A. H. Slavney, R. W. Smaha, I. C. Smith, A. Jaffe, D. Umeyama, and H. I. Karunadasa, Chemical Approaches to Addressing the Instability and Toxicity of Lead-Halide Perovskite Absorbers, Inorganic Chemistry 56, 46‑55 (2017). doi: 10.1021/acs.inorgchem.6b01336.
System description
Dimensionality: D
Sample type: single crystal

Starting materials: Hydroiodic acid (55-57% w/w containing 1.5% hypophosphorous acid as stabilizer), 4-fluorophenethylamine, PbI2, acetonitrile, nitromethane, NaI, methylammonium iodide (MAI)

Product: dark red, plate-shaped crystals

Description: (FPEA)I was first synthesized by adding concentrated hydroiodic acid (2.4 mL) to 4-fluorphenethylamine (2.0 mL) at 0º C. A colorless precipitate formed, and the solid was filtered and washed with dethyl ether. A 60º C, saturated isopropanol solution was cooled to -10º C and (FPEA)I resulted. The perovskite crystals were formed by dissolving solid (FPEA)I (3.9 mg, 0.014 mmol), (MA)I (2.3 mg, 0.014 mmol), and PbI2 (10 mg, 0.022 mmol) in acetonitrile (8 mL) and nitromethane (5mL). To enhance solubility, solid NaI (6.5 mg, 0.043 mmol) was added and dark red, plate-shaped crystals formed over 6 days from slow solvent evaporation.

Method: Single crystal X-Ray Diffraction

Description: Conducted on Beamline 11.3.1. Crystals were coated with Paratone-N oil, placed on a MiTeGen sample mount, and then mounted on the goniometer head of Bruker d85 diffractometer with Photon 100 CMOS detector. Data were corrected for Lorentz and polarization effects via SAINT v8.34A and for absorption effects via TWINABS V2012/I4. The incident radiation was 0.7749 Å.

Comment: All were solved using APEX3 and refined using SHELXTL and OLEX2 software

Extraction method: Manually extracted from a publication
Entry added on: May 10, 2020, 6:34 p.m.
Entry added by: Rebecca Lau Duke University
Last updated on: June 15, 2022, 8:33 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 831 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

All data is available under the Creative Commons license with attribution clause, described here and, in its full text, here.