The synthesis, characterization, and theoretical analysis of (NH4)3PbCl5,New Journal of Chemistry

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The synthesis, characterization, and theoretical analysis of (NH4)3PbCl5
New Journal of Chemistry ( IF 2.7 ) Pub Date : 2020-12-26 , DOI: 10.1039/d0nj05771a
Liang Zhu _{1,

2,

3,

4,

5} , Wenqi Jin _{1,

2,

3,

4,

5} , Zhihua Yang _{1,

2,

3,

4,

5} , Yun Yang _{1,

2,

3,

4,

5} , Shilie Pan _{1,

2,

3,

4,

5}

Affiliation

A new compound, namely (NH₄)₃PbCl₅, has been synthesized via a low-temperature molten salt method in a closed system. It crystallizes in the orthorhombic Pnma (No. 62) space group. The crystal structure of (NH₄)₃PbCl₅ features a distinct three-dimensional network constructed via hydrogen bonds that exist between ammonium and chloride anions. The UV-Vis-NIR diffuse reflectance spectrum displays a short UV cutoff edge at about 256 nm. Besides, the thermal behavior (TG and DSC) was also analyzed. To better understand the structure–property relationships of (NH₄)₃PbCl₅, theoretical calculations based on density functional theory were also performed. The result shows that the birefringence is expected to be about 0.050 at 1064 nm, and the bandgap is about 4.45 eV, which is consistent with the experimental result.

中文翻译：

（NH4）3PbCl5的合成，表征和理论分析

通过低温熔融盐法在密闭系统中合成了新化合物（NH ₄）₃ PbCl ₅。它在正交晶体Pnma（第62号）空间群中结晶。（NH ₄）₃ PbCl ₅的晶体结构具有独特的三维网络，该网络是通过铵离子和氯离子之间存在的氢键构成的。UV-Vis-NIR漫反射光谱在约256 nm处显示短的UV截止边缘。此外，还分析了热行为（TG和DSC）。为了更好地理解（NH ₄）₃ PbCl ₅的结构-性质关系，还进行了基于密度泛函理论的理论计算。结果表明，在1064 nm处双折射预计约为0.050，带隙约为4.45 eV，与实验结果一致。

更新日期：2021-01-15

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