M. T. Weller, O. J. Weber, P. F. Henry, A. M. Di Pumpo, and T. C. Hansen, Complete structure and cation orientation in the perovskite photovoltaic methylammonium lead iodide between 100 and 352 K, Chemical Communications 51, 4180‑4183 (2015). doi: 10.1039/c4cc09944c.
Methylammonium lead iodide: atomic structure Verified

See all entries for this property (35 total)

Origin: experimental (T = 100.0 K)
Space group: P n m a
Lattice parameters

Crystal system: orthorhombic

a:8.86574 (±0.0003) K
b:12.6293 (±0.0004) K
c:8.57689 (±0.00031) K
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 100.0 K
M. T. Weller, O. J. Weber, P. F. Henry, A. M. Di Pumpo, and T. C. Hansen, Complete structure and cation orientation in the perovskite photovoltaic methylammonium lead iodide between 100 and 352 K, Chemical Communications 51, 4180‑4183 (2015). doi: 10.1039/c4cc09944c.
System description
Dimensionality: D
Sample type: powder

Starting materials: Lead acetate, HI (aq., 57 wt%), CH3NH2 (aq., 40%)

Product: Yellow MAPbI3 thin film (10 nm grain size)

Description: Dissolve 2.5 g of lead acetate (Sigma) in 10 mL hydroiodic acid (aq., 57 wt%, Sigma) in a 50 mL round bottom flask and heat to 100 °C in an oil bath. Add 0.597 g of CH3NH2 (aq., 40%, Sigma) dropwise to a further 2 mL of hydroiodic acid kept at 0 °C in an ice bath under stirring. Add the methylammonium iodide solution to the lead acetate solution and cool over two hours to 46 °C, affording a black precipitate. Filter and dry the black precipitate for 12 h at 100 °C. Average yield was 3.1 g, 75.2%. Repeat until 8 g of product has been obtained.

Comment: MAPbI3 was prepared according to the method of A. Poglitsch and D. Weber, J. Chem. Phys., 1987, 87, 6373–6378. CIF file: Fachinformationszentrum Karlsruhe, 76344 Eggenstein-Leopoldshafen (Germany), CSD 428898

Method: Powder neutron diffraction

Description: Data were collected using the D20 instrument at the ILL Grenoble operating in high take-off angle, higher resolution mode. 8 g of finely ground MAPbI3 was placed in a 7 mm diameter vanadium can. Data were collected for 90 minutes at 100 K. Raw diffraction data were corrected against detector efficiency and analysed using the GSAS/EXPGUI program suite; structure refinements for the long data collections at 100, 180 and 350 K were undertaken as described in the ESI. Refer to a,b,c, space group from ESI Table S1.1, volume from Garnett PRL, Structure Refinement from ESI.

Extraction method: Manual entry
Entry added on: April 13, 2019, 5:59 p.m.
Entry added by: Xiaochen Du Duke University
Last updated on: Aug. 31, 2022, 1:53 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 192 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!

Methylammonium lead iodide: atomic structure Verified

See all entries for this property (35 total)

Origin: experimental (T = 352.0 K)
Space group: P m -3 m
Lattice parameters

Crystal system: cubic

a:6.31728 (±0.00027) Å
b:6.31728 (±0.00027) Å
c:6.31728 (±0.00027) Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 352.0 K
M. T. Weller, O. J. Weber, P. F. Henry, A. M. Di Pumpo, and T. C. Hansen, Complete structure and cation orientation in the perovskite photovoltaic methylammonium lead iodide between 100 and 352 K, Chemical Communications 51, 4180‑4183 (2015). doi: 10.1039/c4cc09944c.
System description
Dimensionality: D
Sample type: powder

Starting materials: Lead acetate, HI (aq., 57 wt%), CH3NH2 (aq., 40%)

Product: Yellow MAPbI3 thin film (10 nm grain size)

Description: Dissolve 2.5 g of lead acetate (Sigma) in 10 mL hydroiodic acid (aq., 57 wt%, Sigma) in a 50 mL round bottom flask and heat to 100 °C in an oil bath. Add 0.597 g of CH3NH2 (aq., 40%, Sigma) dropwise to a further 2 mL of hydroiodic acid kept at 0 °C in an ice bath under stirring. Add the methylammonium iodide solution to the lead acetate solution and cool over two hours to 46 °C, affording a black precipitate. Filter and dry the black precipitate for 12 h at 100 °C. Average yield was 3.1 g, 75.2%. Repeat until 8 g of product has been obtained.

Comment: MAPbI3 was prepared according to the method of A. Poglitsch and D. Weber, J. Chem. Phys., 1987, 87, 6373–6378. CIF file: Fachinformationszentrum Karlsruhe, 76344 Eggenstein-Leopoldshafen (Germany), CSD 428900

Method: Powder neutron diffraction

Description: Data were collected using the D20 instrument at the ILL Grenoble operating in high take-off angle, higher resolution mode. 8 g of finely ground MAPbI3 was placed in a 7 mm diameter vanadium can. Data were collected for 90 minutes at 352 K. Raw diffraction data were corrected against detector efficiency and analysed using the GSAS/EXPGUI program suite; structure refinements for the long data collections at 100, 180 and 350 K were undertaken as described in the ESI. Refer to ESI Table S3.1.

Extraction method: Manual entry
Entry added on: April 13, 2019, 6:03 p.m.
Entry added by: Xiaochen Du Duke University
Last updated on: Aug. 31, 2022, 2 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 193 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!

Methylammonium lead iodide: atomic structure Verified

See all entries for this property (35 total)

Origin: experimental (T = 180.0 K)
Space group: I 4/m c m
Lattice parameters

Crystal system: tetragonal

a:8.80625 (±0.00028) Å
b:8.80625 (±0.00028) Å
c:12.7127 (±0.0005) Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 180.0 K
M. T. Weller, O. J. Weber, P. F. Henry, A. M. Di Pumpo, and T. C. Hansen, Complete structure and cation orientation in the perovskite photovoltaic methylammonium lead iodide between 100 and 352 K, Chemical Communications 51, 4180‑4183 (2015). doi: 10.1039/c4cc09944c.
System description
Dimensionality: D
Sample type: powder

Starting materials: Lead acetate, HI (aq., 57 wt%), CH3NH2 (aq., 40%)

Product: Yellow MAPbI3 thin film (10 nm grain size)

Description: Dissolve 2.5 g of lead acetate (Sigma) in 10 mL hydroiodic acid (aq., 57 wt%, Sigma) in a 50 mL round bottom flask and heat to 100 °C in an oil bath. Add 0.597 g of CH3NH2 (aq., 40%, Sigma) dropwise to a further 2 mL of hydroiodic acid kept at 0 °C in an ice bath under stirring. Add the methylammonium iodide solution to the lead acetate solution and cool over two hours to 46 °C, affording a black precipitate. Filter and dry the black precipitate for 12 h at 100 °C. Average yield was 3.1 g, 75.2%. Repeat until 8 g of product has been obtained.

Comment: MAPbI3 was prepared according to the method of A. Poglitsch and D. Weber, J. Chem. Phys., 1987, 87, 6373–6378. CIF file is available at Fachinformationszentrum Karlsruhe, 76344 Eggenstein-Leopoldshafen (Germany), CSD 428899.

Method: Powder neutron diffraction

Description: Data were collected using the D20 instrument at the ILL Grenoble operating in high take-off angle, higher resolution mode. 8 g of finely ground MAPbI3 was placed in a 7 mm diameter vanadium can. Data were collected for 90 minutes at 180 K. Raw diffraction data were corrected against detector efficiency and analysed using the GSAS/EXPGUI program suite; structure refinements for the long data collections at 100, 180 and 350 K were undertaken as described in the ESI. Refer to ESI Table S2.1.

Extraction method: Manual entry
Entry added on: April 14, 2019, 4:17 p.m.
Entry added by: Xiaochen Du Duke University
Last updated on: Aug. 31, 2022, 2:24 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 212 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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