A. Lemmerer and D. G. Billing, Effect of heteroatoms in the inorganic–organic layered perovskite-type hybrids [(ZCnH2nNH3)2PbI4], n = 2, 3, 4, 5, 6; Z = OH, Br and I; and [(H3NC2H4S2C2H4NH3)PbI4], CrystEngComm 12, 1290‑1301 (2010). doi: 10.1039/B917824D.
Bis(3-propanolammonium) lead iodide: atomic structure Verified
Origin: experimental (T = 173.0 (±2.0) K)
Space group: P 2₁/c
Lattice parameters

Crystal system: monoclinic

a:10.631 (±0.003) Å
b:9.199 (±0.003) Å
c:9.207 (±0.003) Å
α:90°
β:93.057 (±0.006)°
γ:90°
Fixed parameters:
  • temperature = 173.0 (±2.0) K
A. Lemmerer and D. G. Billing, Effect of heteroatoms in the inorganic–organic layered perovskite-type hybrids [(ZCnH2nNH3)2PbI4], n = 2, 3, 4, 5, 6; Z = OH, Br and I; and [(H3NC2H4S2C2H4NH3)PbI4], CrystEngComm 12, 1290‑1301 (2010). doi: 10.1039/B917824D.
System description
Dimensionality: D
Sample type: single crystal

Starting materials: PbI2, HI(47%), propanolamine (HOC3H6NH2)

Product: Red crystals

Description: PbI2 (0.495 mmol; 0.228 gm) was dissolved in 1 mL HI solution. Then HOC3H6NH2 (1.70 mmol; 0.128 g) was added and was dissolved by refluxing the solution for one hour at 90 degrees Celsius. Red crystals were then grown by cooling the solution at 2 degrees per hour to -7 degrees.

Method: Single-crystal X-ray diffraction

Description: A Bruker SMART 1K CCD area detector diffractometer using Mo Kalpha radiation was used to measure SCXRD at 173 K. Omega-scans of width 0.3 degrees were used. The SAINT+ version 6.02 program was used for data reduction and the XPREP program was used for absorption corrections. SHELXS-97 was used to directly solve the structure. SHELXL-97 was used for refinement of the structure.

Extraction method: Manually extracted from a publication
Entry added on: July 7, 2020, 11:48 p.m.
Entry added by: Andrew Levin NREL
Last updated on: July 4, 2022, 11:33 a.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 1170 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!

Bis(2-iodoethylammonium) lead iodide: atomic structure Verified

See all entries for this property (2 total)

Origin: experimental (T = 173.0 (±2.0) K)
Space group: P 2₁/c
Lattice parameters

Crystal system: monoclinic

a:12.552 (±0.0009) Å
b:8.7614 (±0.0006) Å
c:8.6441 (±0.0006) Å
α:90°
β:97.994 (±0.002)°
γ:90°
Fixed parameters:
  • temperature = 173.0 (±2.0) K
A. Lemmerer and D. G. Billing, Effect of heteroatoms in the inorganic–organic layered perovskite-type hybrids [(ZCnH2nNH3)2PbI4], n = 2, 3, 4, 5, 6; Z = OH, Br and I; and [(H3NC2H4S2C2H4NH3)PbI4], CrystEngComm 12, 1290‑1301 (2010). doi: 10.1039/B917824D.
System description
Dimensionality: D
Sample type: single crystal

Starting materials: PbI2, HI(47%), ethanol amine (HOC2H4NH2)

Product: Yellow crystals

Description: PbI2 (0.434 mmol; 0.2 g) was dissolved in 2 mL HI solution. Then HOC2H4NH2 (0.798 mmol; 0.036 g) was added and was dissolved by refluxing for 12 hours. It is assumed that there was a substitution reaction that took place where the amine had an alcohol group substituted with an iodide atom. The solution was then cooled at 2 degrees Celsius per hour to room temperature, causing yellow crystals to precipitate.

Method: Single-crystal X-ray diffraction

Description: A Bruker SMART 1K CCD area detector diffractometer using Mo Kalpha radiation was used to measure SCXRD at 173 K. Omega-scans of width 0.3 degrees were used. The SAINT+ version 6.02 program was used for data reduction and the XPREP program was used for absorption corrections. SHELXS-97 was used to directly solve the structure. SHELXL-97 was used for refinement of the structure.

Extraction method: Manually extracted from a publication
Entry added on: July 7, 2020, 11:53 p.m.
Entry added by: Andrew Levin NREL
Last updated on: July 4, 2022, 11:56 a.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 1171 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!

Bis(3-iodopropylammonium) lead iodide: atomic structure Verified

See all entries for this property (2 total)

Origin: experimental (T = 173.0 (±2.0) K)
Space group: P 2₁/c
Lattice parameters

Crystal system: monoclinic

a:14.0739 (±0.0015) Å
b:9.0379 (±0.001) Å
c:8.4723 (±0.001) Å
α:90°
β:99.246 (±0.005)°
γ:90°
Fixed parameters:
  • temperature = 173.0 (±2.0) K
A. Lemmerer and D. G. Billing, Effect of heteroatoms in the inorganic–organic layered perovskite-type hybrids [(ZCnH2nNH3)2PbI4], n = 2, 3, 4, 5, 6; Z = OH, Br and I; and [(H3NC2H4S2C2H4NH3)PbI4], CrystEngComm 12, 1290‑1301 (2010). doi: 10.1039/B917824D.
System description
Dimensionality: D
Sample type: single crystal

Starting materials: PbI2, HI(47%), propanolamine (HOC3H6NH2)

Product: Yellow crystals

Description: PbI2 (0.610 mmol; 0.281 g) was dissolved in 1.5 mL HI solution. Then HOC3H6NH2 (0.945 mmol; 0.071 g) was added and was dissolved by refluxing for 2 hours at 90 degrees Celsius. It is assumed that there was a substitution reaction that took place where the amine had an alcohol group substituted with an iodide atom. The solution was then cooled at 2 degrees Celsius per hour to room temperature, causing yellow crystals to precipitate.

Method: Single-crystal X-ray diffraction

Description: A Bruker SMART 1K CCD area detector diffractometer using Mo Kalpha radiation was used to measure SCXRD at 173 K. Omega-scans of width 0.3 degrees were used. The SAINT+ version 6.02 program was used for data reduction and the XPREP program was used for absorption corrections. SHELXS-97 was used to directly solve the structure. SHELXL-97 was used for refinement of the structure.

Extraction method: Manually extracted from a publication
Entry added on: July 7, 2020, 11:56 p.m.
Entry added by: Andrew Levin NREL
Last updated on: July 4, 2022, 12:12 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 1172 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 = 173.0 (±2.0) K)
Space group: P 2₁/c
Lattice parameters

Crystal system: monoclinic

a:15.3677 (±0.0008) Å
b:8.2431 (±0.0004) Å
c:9.0441 (±0.0004) Å
α:90°
β:91.905 (±0.001)°
γ:90°
Fixed parameters:
  • temperature = 173.0 (±2.0) K
A. Lemmerer and D. G. Billing, Effect of heteroatoms in the inorganic–organic layered perovskite-type hybrids [(ZCnH2nNH3)2PbI4], n = 2, 3, 4, 5, 6; Z = OH, Br and I; and [(H3NC2H4S2C2H4NH3)PbI4], CrystEngComm 12, 1290‑1301 (2010). doi: 10.1039/B917824D.
System description
Dimensionality: D
Sample type: single crystal

Starting materials: PbI2, HI(47%), butanolamine (HOC4H8NH2), ethyl acetate

Product: Yellow crystals

Description: PbI2 (0.178 mmol; 0.082 g) was dissolved in 1 mL HI solution. Then HOC4H8NH2 (0.449 mmol; 0.040 g) was added. The precipitate was dissolved at 3 mL ethyl acetate and was kept undisturbed at room temperature. It is assumed that there was a substitution reaction that took place where the amine had an alcohol group substituted with an iodide atom.

Method: Single-crystal X-ray diffraction

Description: A Bruker SMART 1K CCD area detector diffractometer using Mo Kalpha radiation was used to measure SCXRD at 173 K. Omega-scans of width 0.3 degrees were used. The SAINT+ version 6.02 program was used for data reduction and the XPREP program was used for absorption corrections. SHELXS-97 was used to directly solve the structure. SHELXL-97 was used for refinement of the structure.

Extraction method: Manually extracted from a publication
Entry added on: July 8, 2020, midnight
Entry added by: Andrew Levin NREL
Last updated on: Dec. 1, 2022, 11:14 a.m.
Last updated by: Harrison York Duke University

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Data set ID: 1173 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!

Bis(5-iodopentylammonium) lead iodide: atomic structure Verified
Origin: experimental (T = 173.0 (±2.0) K)
Space group: P 2₁/c
Lattice parameters

Crystal system: monoclinic

a:16.2583 (±0.0011) Å
b:8.9028 (±0.0005) Å
c:8.6261 (±0.0006) Å
α:90°
β:90.071 (±0.004)°
γ:90°
Fixed parameters:
  • temperature = 173.0 (±2.0) K
A. Lemmerer and D. G. Billing, Effect of heteroatoms in the inorganic–organic layered perovskite-type hybrids [(ZCnH2nNH3)2PbI4], n = 2, 3, 4, 5, 6; Z = OH, Br and I; and [(H3NC2H4S2C2H4NH3)PbI4], CrystEngComm 12, 1290‑1301 (2010). doi: 10.1039/B917824D.
System description
Dimensionality: D
Sample type: single crystal

Starting materials: PbI2, HI(47%), pentanolamine (HOC5H10NH2)

Product: Orange crystals

Description: PbI2 (0.325 mmol; 0.236 g) was dissolved in 2 mL HI solution. Then HOC5H10NH2 (1.26 mmol; 0.130 g) was added. The precipitate was dissolved at room temperature via ultrasound. It is assumed that there was a substitution reaction that took place where the amine had an alcohol group substituted with an iodide atom. The solution was then cooled in a fridge to 5 degrees Celsius, causing orange crystals to precipitate.

Method: Single-crystal X-ray diffraction

Description: A Bruker SMART 1K CCD area detector diffractometer using Mo Kalpha radiation was used to measure SCXRD at 173 K. Omega-scans of width 0.3 degrees were used. The SAINT+ version 6.02 program was used for data reduction and the XPREP program was used for absorption corrections. SHELXS-97 was used to directly solve the structure. SHELXL-97 was used for refinement of the structure.

Extraction method: Manually extracted from a publication
Entry added on: July 8, 2020, 12:04 a.m.
Entry added by: Andrew Levin NREL
Last updated on: July 4, 2022, 12:30 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 1174 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!

Bis(6-iodohexylammonium) lead iodide: atomic structure Verified
Origin: experimental (T = 173.0 (±2.0) K)
Space group: P b c a
Lattice parameters

Crystal system: orthorhombic

a:9.2206 (±0.0004) Å
b:8.8513 (±0.0004) Å
c:31.9795 (±0.0015) Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 173.0 (±2.0) K
A. Lemmerer and D. G. Billing, Effect of heteroatoms in the inorganic–organic layered perovskite-type hybrids [(ZCnH2nNH3)2PbI4], n = 2, 3, 4, 5, 6; Z = OH, Br and I; and [(H3NC2H4S2C2H4NH3)PbI4], CrystEngComm 12, 1290‑1301 (2010). doi: 10.1039/B917824D.
System description
Dimensionality: D
Sample type: single crystal

Starting materials: PbI2, HI (47%), hexanolamine (HOC6H12NH2)

Product: Orange crystals

Description: PbI2 (0.434 mmol; 0.200 g) was dissolved in 2 mL HI solution. Then HOC6H12NH2 (0.922 mmol; 0.108 g) was added. The precipitate was dissolved at room temperature via ultrasound. It is assumed that there was a substitution reaction that took place where the amine had an alcohol group substituted with an iodide atom. The solution was then cooled in a fridge to 5 degrees Celsius, causing orange crystals to precipitate.

Method: Single-crystal X-ray diffraction

Description: A Bruker SMART 1K CCD area detector diffractometer using Mo Kalpha radiation was used to measure SCXRD at 173 K. Omega-scans of width 0.3 degrees were used. The SAINT+ version 6.02 program was used for data reduction and the XPREP program was used for absorption corrections. SHELXS-97 was used to directly solve the structure. SHELXL-97 was used for refinement of the structure.

Extraction method: Manually extracted from a publication
Entry added on: July 8, 2020, 12:08 a.m.
Entry added by: Andrew Levin NREL
Last updated on: July 4, 2022, 12:32 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 1175 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!

Bis(2-bromoethylammonium) lead iodide: atomic structure Verified

See all entries for this property (2 total)

Origin: experimental (T = 173.0 (±2.0) K)
Space group: P n m a
Lattice parameters

Crystal system: orthorhombic

a:12.8543 (±0.0007) Å
b:20.7714 (±0.0013) Å
c:6.4866 (±0.0004) Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 173.0 (±2.0) K
A. Lemmerer and D. G. Billing, Effect of heteroatoms in the inorganic–organic layered perovskite-type hybrids [(ZCnH2nNH3)2PbI4], n = 2, 3, 4, 5, 6; Z = OH, Br and I; and [(H3NC2H4S2C2H4NH3)PbI4], CrystEngComm 12, 1290‑1301 (2010). doi: 10.1039/B917824D.
System description
Dimensionality: D
Sample type: single crystal

Starting materials: PbI2, HI, BrC2H4NH2·HBr

Product: Red crystals

Description: PbI2 (0.113 mmol; 0.052 g) was dissolved in 2 mL HI solution. Then BrC2H4NH2·HBr (0.376 mmol; 0.077 g) was added. The precipitate was dissolved at room temperature via ultrasound. The solution was then cooled in a fridge to 5 degrees Celsius, causing red crystals to precipitate.

Method: Single-crystal X-ray diffraction

Description: A Bruker SMART 1K CCD area detector diffractometer using Mo Kalpha radiation was used to measure SCXRD at 173 K. Omega-scans of width 0.3 degrees were used. The SAINT+ version 6.02 program was used for data reduction and the XPREP program was used for absorption corrections. SHELXS-97 was used to directly solve the structure. SHELXL-97 was used for refinement of the structure.

Extraction method: Manually extracted from a publication
Entry added on: July 8, 2020, 12:13 a.m.
Entry added by: Andrew Levin NREL
Last updated on: July 4, 2022, 12:41 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 1176 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!

2,2′-dithiodiethanammonium lead iodide: atomic structure Verified
Origin: experimental (T = 173.0 (±2.0) K)
Space group: P2(1)/n
Lattice parameters

Crystal system: monoclinic

a:17.795 (±0.001) Å
b:8.5195 (±0.0007) Å
c:23.1666 (±0.0015) Å
α:90°
β:98.719 (±0.005)°
γ:90°
Fixed parameters:
  • temperature = 173.0 (±2.0) K
A. Lemmerer and D. G. Billing, Effect of heteroatoms in the inorganic–organic layered perovskite-type hybrids [(ZCnH2nNH3)2PbI4], n = 2, 3, 4, 5, 6; Z = OH, Br and I; and [(H3NC2H4S2C2H4NH3)PbI4], CrystEngComm 12, 1290‑1301 (2010). doi: 10.1039/B917824D.
System description
Dimensionality: D
Sample type: single crystal

Starting materials: PbI2, HI (47%), HSC2H4NH2·HCl

Product: Orange crystals

Description: PbI2 (0.252 mmol; 0.116 g) was dissolved in 4 mL HI solution. Then HSC2H4NH2·HCl (0.880 mmol; 0.1 g) was added and immediately formed a yellow solid. The solution was then heated 90 degrees Celsius, causing the solution to become clear after a few minutes. The solution was then cooled to room temperature at the rate of 2 degrees per hour, causing yellow and orange crystals to precipitate. The orange crystals were the perovskite compound and the yellow crystals were (NH3(CH2)2S-S(CH2)2NH3)2PbI5·I.

Method: Single-crystal X-ray diffraction

Description: A Bruker SMART 1K CCD area detector diffractometer using Mo Kalpha radiation was used to measure SCXRD at 173 K. Omega-scans of width 0.3 degrees were used. The SAINT+ version 6.02 program was used for data reduction and the XPREP program was used for absorption corrections. SHELXS-97 was used to directly solve the structure. SHELXL-97 was used for refinement of the structure.

Extraction method: Manually extracted from a publication
Entry added on: July 8, 2020, 12:17 a.m.
Entry added by: Andrew Levin NREL
Last updated on: July 4, 2022, 1:23 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 1177 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 = 173.0 (±2.0) K)
Space group: P 2₁/c
Lattice parameters

Crystal system: monoclinic

a:11.3748 (±0.0002) Å
b:8.729 (±0.0001) Å
c:29.2867 (±0.0004) Å
α:90°
β:95.004 (±0.001)°
γ:90°
Fixed parameters:
  • temperature = 173.0 (±2.0) K
A. Lemmerer and D. G. Billing, Effect of heteroatoms in the inorganic–organic layered perovskite-type hybrids [(ZCnH2nNH3)2PbI4], n = 2, 3, 4, 5, 6; Z = OH, Br and I; and [(H3NC2H4S2C2H4NH3)PbI4], CrystEngComm 12, 1290‑1301 (2010). doi: 10.1039/B917824D.
System description
Dimensionality: D
Sample type: single crystal

Starting materials: PbI2, HI (47%), HSC2H4NH2·HCl

Product: Yellow crystals

Description: PbI2 (0.252 mmol; 0.116 g) was dissolved in 4 mL HI solution. Then HSC2H4NH2·HCl (0.880 mmol; 0.1 g) was added and immediately formed a yellow solid. The solution was then heated 90 degrees Celsius, causing the solution to become clear after a few minutes. The solution was then cooled to room temperature at the rate of 2 degrees per hour, causing yellow and orange crystals to precipitate. The yellow crystals were used for the experiment.

Method: Single-crystal X-ray diffraction

Description: A Bruker SMART 1K CCD area detector diffractometer using Mo Kalpha radiation was used to measure SCXRD at 173 K. Omega-scans of width 0.3 degrees were used. The SAINT+ version 6.02 program was used for data reduction and the XPREP program was used for absorption corrections. SHELXS-97 was used to directly solve the structure. SHELXL-97 was used for refinement of the structure.

Extraction method: Manually extracted from a publication
Entry added on: July 8, 2020, 12:20 a.m.
Entry added by: Andrew Levin NREL
Last updated on: July 4, 2022, 1:26 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 1178 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 = 173.0 K)
Lattice parameters

Crystal system: monoclinic

a:10.167 (±0.003) Å
b:9.038 (±0.003) Å
c:8.93 (±0.003) Å
α:90°
β:100.572 (±0.005)°
γ:90°
Fixed parameters:
  • temperature = 173.0 K
A. Lemmerer and D. G. Billing, Effect of heteroatoms in the inorganic–organic layered perovskite-type hybrids [(ZCnH2nNH3)2PbI4], n = 2, 3, 4, 5, 6; Z = OH, Br and I; and [(H3NC2H4S2C2H4NH3)PbI4], CrystEngComm 12, 1290‑1301 (2010). doi: 10.1039/B917824D.
System description
Dimensionality: D
Sample type: single crystal

Starting materials: PbI2, HI, EOA, diethyl ether

Product: Red single crystals (EOA2PbI4)

Description: PbI2 (0.16 g, 0.35 mmol) is dissolved in HI solution (1 mL). Then, EOA (80 μL, 1.3 mmol) is added. This solution is sonicated at room temperature for five minutes. It is then kept at 3 °C in a fridge. Later, red single crystals can be filtered and washed with diethyl ether. They are vacuum dried overnight.

Method: Single-crystal X-ray diffraction

Description: Single crystal X-ray diffraction data was collected at 173 K using a Bruker SMART 1K CCD detectordiffractometer with graphite monochromated Mo Kα radiation (λ = 0.71073 Å). Software used in this process was Bruker SAINT+ and SHELXS-97. Further data was gathered using PLATON, WinGx, ORTEP, and DIAMOND.

Extraction method: manual
Entry added on: Nov. 22, 2022, 10:46 a.m.
Entry added by: Harrison York Duke University
Last updated on: Nov. 29, 2022, 9:43 a.m.
Last updated by: Harrison York Duke University

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Data set ID: 2148 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.