M. T. Weller, O. J. Weber, J. M. Frost, and A. Walsh, Cubic Perovskite Structure of Black Formamidinium Lead Iodide, α-[HC(NH2)2]PbI3, at 298 K, The Journal of Physical Chemistry Letters 6, 3126‑3334 (2015). doi: https://doi.org/10.1021/acs.jpclett.5b01432.
Formamidinium lead iodide: atomic structure

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α-phase
Origin: experimental (T = 298.0 K)
Space group: Pm-3m
Lattice parameters

Crystal system: cubic

a:6.362 (±0.0008) Å
b:6.362 (±0.0008) Å
c:6.362 (±0.0008) Å
α:90°
β:90°
γ:90°
Fixed parameters:
  • temperature = 298.0 K
M. T. Weller, O. J. Weber, J. M. Frost, and A. Walsh, Cubic Perovskite Structure of Black Formamidinium Lead Iodide, α-[HC(NH2)2]PbI3, at 298 K, The Journal of Physical Chemistry Letters 6, 3126‑3334 (2015). doi: https://doi.org/10.1021/acs.jpclett.5b01432.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Starting materials: Lead acetate trihydrate, HI, H3PO2, formamidinium acetate

Product: FAPbI3 Crystals (alpha phase)

Description: 6.000g of lead acetate trihydrate added to flask with reflux condenser containing 12.4mL HI and 3.1 mL H3PO2. Then, 1.647g of formamidinium acetate was heated with solution to 100°C and left to cool, forming crystals. Crystals were then filtered and washed with dry diethyl ether and heated to 130°C for two hours.

Method: Powder X-ray diffraction (PXRD)

Description: Patterns collected on Siemens / Bruker D5000 diffractometer using Cu Ka radiation (λ = 0.15418 nm).

Comment: This compound was assigned the trigonal space group P3m1 in the original publication (doi: 10.1021/ic401215x) and this assignment is therefore retained here. However, the literature consensus for the alpha phase of formamidinium, including a later report by some of the same authors (https://doi.org/10.1002/anie.201609538), is that the compound crystallizes in the cubic space group Pm-3m. Those later reports are considered more accurate.

Extraction method: Manual entry
Entry added on: June 28, 2024, 1:23 a.m.
Entry added by: Kelly Ma
Last updated on: June 28, 2024, 1:23 a.m.
Last updated by: Kelly Ma

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