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Cubic Perovskite Structure of Black Formamidinium Lead Iodide, α-[HC(NH2)2]PbI3, at 298 K
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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) 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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Metadata
- Authors
- Weller, M. T., Weber, O. J., Frost, J. M., & Walsh, A.
- Venue
- The Journal of Physical Chemistry Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2015-08-06
- Volume
- 6
- Issue
- 16
- Pages
- 3209-3212
- ISSN
- 1948-7185 (ISSN-L)
- OpenAlex
- W2335791650
- Cited by
- 580
- References
- 20
- FWCI
- 22.77
- Type
- journal article
- Language
- en
- Open access
- hybrid
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