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

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Cubic Perovskite Structure of Black Formamidinium Lead Iodide, α-[HC(NH2)2]PbI3, at 298 K
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2015-08-06 00:00:00 , DOI: 10.1021/acs.jpclett.5b01432
Mark T. Weller ₁ , Oliver J. Weber ₁ , Jarvist M. Frost ₁ , Aron Walsh ₁

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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.

中文翻译：

黑色甲ami碘化铅α-[HC（NH ₂）₂ ] PbI _3的立方钙钛矿结构，在298 K下

从高分辨率中子粉末衍射数据中精制了黑色甲ami鎓卤化铅α-[HC（NH ₂）₂ ] PbI _3的结构，并发现其采用立方钙钛矿晶胞，a = 6.3620（8）一个。三角形平面[HC（NH ₂）₂ ] ⁺阳离子位于晶胞的中心镜平面上，甲ami阳离子在12个可能的位置上无序排列，从而使C–H键指向一个立方体面，而- NH ₂基团与[PbI ₃ ] ^-的碘原子氢键（NH···I = 2.75–3.00Å）^-框架。从头开始的分子动力学模拟证明，甲ami鎓阳离子的高原子位移参数与室温下快速的分子旋转一致。

更新日期：2015-08-06

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