Synthesis, structure, and characterization of a mixed amines thiogermanate [NH4](2)[NH2(CH3)(2)](2)Ge2S6

Zhang Jian-Han; Su Zhi-Zhong; Luo Ju-Xiang; Zhao Yi; Wang Hong-Gang; Ying Shao-Ming

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Synthesis, structure, and characterization of a mixed amines thiogermanate [NH4](2)[NH2(CH3)(2)](2)Ge2S6

机译：混合胺的合成，结构和表征噻吩甲酸酯[NH4]（2）[NH2（CH3）（2）]（2）GE2S6

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A mixed amines thiogermanate, namely (NH4)(2)[NH2(CH3)(2)](2)Ge2S6 has been successfully synthesized by solvothermal reaction. Single crystal X-ray diffraction indicates the compound crystallizes in monoclinic space group P2(1)/c with the lattice parameters: a = 6.9647(14) angstrom, b = 15.719(3) angstrom, c = 7.2042(14) angstrom, beta = 92.76(3)degrees. The structure features a zero-dimensional [Ge2S6](4) anions which are separated by NH4 and [NH2(CH3)(2)](+). Hydrogen bond interactions play a crucial role in its structure formation. X-ray powder diffraction and TG-DSC measurements were performed to study its phase purity and thermal stability. UV-Vis diffuse reflectance spectroscopy coupled with Urbach fitting indicates an indirect optical transition semiconductor with a bandgap value of 3.50 eV. The result of first-principles electronic structure calculation supported the experimental indirect optical transition but the value was under estimated as 3.061 eV. Density of states and population analysis were also calculated to reveal the origin of the bandgap and bond interaction for its structure formation. (C) 2020 Elsevier Ltd. All rights reserved.

机译：混合胺硫代苯乙酸，即（NH 4）（2）[NH 2（2）[NH 2（CH 3）（2）]（2）GE2S6已通过溶剂热反应成功地合成。单晶X射线衍射表明该化合物用晶格参数在单斜晶群P2（1）/ C中结晶：A = 6.9647（14）埃，B = 15.719（3）埃，C = 7.2042（14）埃·贝加= 92.76（3）度。该结构具有零维[GE2S6]（4）个阴离子，其由NH 4分离和[NH 2（CH3）（2）]（+）。氢键相互作用在其结构形成中起重要作用。进行X射线粉末衍射和TG-DSC测量以研究其相纯度和热稳定性。与URBACH拟合耦合的UV-VI扩散反射光谱表示间接光学过渡半导体，带隙值为3.50eV。第一原理电子结构计算的结果支持实验间接光学过渡，但估计值为3.061eV。还计算出状态和群体分析的密度，以揭示带隙和粘合相互作用的起源。（c）2020 elestvier有限公司保留所有权利。

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来源
《Polyhedron: The International Journal for Inorganic and Organometallic Chemistry》 |2020年第1期|共6页
作者
Zhang Jian-Han; Su Zhi-Zhong; Luo Ju-Xiang; Zhao Yi; Wang Hong-Gang; Ying Shao-Ming;
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作者单位

Sanming Univ Sch Resources &

Chem Engn Sanming 365004 Peoples R China;

Sanming Univ Sch Resources &

Chem Engn Sanming 365004 Peoples R China;

Sanming Univ Sch Resources &

Chem Engn Sanming 365004 Peoples R China;

Sanming Univ Sch Resources &

Chem Engn Sanming 365004 Peoples R China;

Sanming Univ Sch Resources &

Chem Engn Sanming 365004 Peoples R China;

Ningde Normal Univ Coll Chem &

Mat Ningde 352100 Fujian Peoples R China;

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正文语种 eng
中图分类无机化学;
关键词
Chalcogen; Thiogermanate; Tauc's analysis; Indirect semiconductor; Electronic structure calculation;

机译：硫代化酶;硫代甲酸盐;Tauc的分析;间接半导体;电子结构计算;

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Synthesis, structure, and characterization of a mixed amines thiogermanate [NH4](2)[NH2(CH3)(2)](2)Ge2S6

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