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

doi:10.1021/acs.jpclett.5b01432

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

Department of Physics

Research output: Contribution to journal › Article › peer-review

478 Scopus citations

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 language	English
Pages (from-to)	3209-3212
Number of pages	4
Journal	Journal of Physical Chemistry Letters
Volume	6
Issue number	16
DOIs	https://doi.org/10.1021/acs.jpclett.5b01432
State	Published - 20 Aug 2015

Bibliographical note

Publisher Copyright:
© 2015 American Chemical Society.

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10.1021/acs.jpclett.5b01432

Cite this

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

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.",

author = "Weller, {Mark T.} and Weber, {Oliver J.} and Frost, {Jarvist M.} and Aron Walsh",

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AU - Frost, Jarvist M.

AU - Walsh, Aron

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N2 - 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.

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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