Cubic Perovskite Structure of Black Formamidinium Lead Iodide, α-[HC(NH2)2]PbI3, at 298 K

Mark T. Weller, Oliver J. Weber, Jarvist M. Frost, Aron Walsh

Research output: Contribution to journalArticle

175 Citations (Scopus)

Abstract

The structure of black formamidinium lead halide, α-[HC(NH2)2]PbI3, at 298 K has been refined from high resolution neutron powder diffraction data and found to adopt a cubic perovskite unit cell, a = 6.3620(8) Å. The trigonal planar [HC(NH2)2]+ cations lie in the central mirror plane of the unit cell with the formamidinium cations disordered over 12 possible sites arranged so that the C-H bond is directed into a cube face, whereas the -NH2 groups hydrogen bond (NH···I = 2.75-3.00 Å) with the iodide atoms of the [PbI3]- framework. High atomic displacement parameters for the formamidinium cation are consistent with rapid molecular rotations at room temperature as evidenced in ab initio molecular dynamic simulations.

Original languageEnglish
Pages (from-to)3209-3212
Number of pages4
JournalJournal of Physical Chemistry Letters
Volume6
Issue number16
DOIs
Publication statusPublished - 2015 Aug 20

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Iodides
Perovskite
iodides
Cations
Lead
Positive ions
cations
molecular rotation
Neutron powder diffraction
cells
halides
Molecular dynamics
Hydrogen bonds
Mirrors
mirrors
hydrogen bonds
molecular dynamics
neutrons
Atoms
high resolution

All Science Journal Classification (ASJC) codes

  • Materials Science(all)

Cite this

Weller, Mark T. ; Weber, Oliver J. ; Frost, Jarvist M. ; Walsh, Aron. / Cubic Perovskite Structure of Black Formamidinium Lead Iodide, α-[HC(NH2)2]PbI3, at 298 K. In: Journal of Physical Chemistry Letters. 2015 ; Vol. 6, No. 16. pp. 3209-3212.
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abstract = "The structure of black formamidinium lead halide, α-[HC(NH2)2]PbI3, at 298 K has been refined from high resolution neutron powder diffraction data and found to adopt a cubic perovskite unit cell, a = 6.3620(8) {\AA}. The trigonal planar [HC(NH2)2]+ cations lie in the central mirror plane of the unit cell with the formamidinium cations disordered over 12 possible sites arranged so that the C-H bond is directed into a cube face, whereas the -NH2 groups hydrogen bond (NH···I = 2.75-3.00 {\AA}) with the iodide atoms of the [PbI3]- framework. High atomic displacement parameters for the formamidinium cation are consistent with rapid molecular rotations at room temperature as evidenced in ab initio molecular dynamic simulations.",
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Cubic Perovskite Structure of Black Formamidinium Lead Iodide, α-[HC(NH2)2]PbI3, at 298 K. / Weller, Mark T.; Weber, Oliver J.; Frost, Jarvist M.; Walsh, Aron.

In: Journal of Physical Chemistry Letters, Vol. 6, No. 16, 20.08.2015, p. 3209-3212.

Research output: Contribution to journalArticle

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AB - The structure of black formamidinium lead halide, α-[HC(NH2)2]PbI3, at 298 K has been refined from high resolution neutron powder diffraction data and found to adopt a cubic perovskite unit cell, a = 6.3620(8) Å. The trigonal planar [HC(NH2)2]+ cations lie in the central mirror plane of the unit cell with the formamidinium cations disordered over 12 possible sites arranged so that the C-H bond is directed into a cube face, whereas the -NH2 groups hydrogen bond (NH···I = 2.75-3.00 Å) with the iodide atoms of the [PbI3]- framework. High atomic displacement parameters for the formamidinium cation are consistent with rapid molecular rotations at room temperature as evidenced in ab initio molecular dynamic simulations.

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