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首页> 外文期刊>Chemistry: A European journal >Synthesis, Structural Characterization, and Physical Properties of Cs2Ga2S5, and Redetermination of the Crystal Structure of Cs2S6
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Synthesis, Structural Characterization, and Physical Properties of Cs2Ga2S5, and Redetermination of the Crystal Structure of Cs2S6

机译：Cs2Ga2S5的合成，结构表征和物理性质，以及Cs2S6晶体结构的重新确定

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The reaction of CsN3 with GaS and S at elevated temperatures results in Cs2Ga2S5. Its crystal structure was determined from single-crystal X-ray diffraction data. The colorless solid crystallizes in space group C2/c (no. 15) with V=1073.3(4) angstrom(3) and Z=4. Cs2Ga2S5 is the first compound that features one-dimensional chains (1)(infinity)[Ga2S3(S-2)(2-)] of edge- and corner-sharing GaS4 tetrahedra. The vibrational band of the S-2(2-) units at 493 cm(-1) was revealed by Raman spectroscopy. Cs2Ga2S5 has a wide bandgap of about 3.26 eV. The thermal decomposition of CsN3 yields elemental Cs, which reacts with sulfur to provide Cs2S6 as an intermediate product. The crystal structure of Cs2S6 was redetermined from selected single crystals. The red compound crystallizes in space group P (1) over bar with V=488.99(8) angstrom(3) and Z=2. Cs2S6 consists of S-6(2-) polysulfide chains and two Cs positions with coordination numbers of 10 and 11, respectively. Results of DFT calculations on Cs2Ga2S5 are in good agreement with the experimental crystal structure and Raman data. The analysis of the chemical bonding behavior revealed completely ionic bonds for Cs, whereas Ga-S and S-S form polarized and fully covalent bonds, respectively. HOMO and LUMO are centered at the S-2 units.
机译：CsN3与GaS和S在高温下反应生成Cs2Ga2S5。由单晶X射线衍射数据确定其晶体结构。无色固体在空间组C2 / c（第15号）中结晶，V = 1073.3（4）埃（3），Z = 4。 Cs2Ga2S5是第一种具有边和角共享GaS4四面体的一维链（1）（无穷大）[Ga2S3（S-2）（2-）]的化合物。通过拉曼光谱揭示了S-2（2-）单元在493 cm（-1）处的振动带。 Cs2Ga2S5具有约3.26 eV的宽带隙。 CsN3的热分解产生元素Cs，该元素Cs与硫反应生成Cs2S6作为中间产物。由选定的单晶重新确定Cs2S6的晶体结构。红色化合物在空间群P（1）中结晶，其条形为V = 488.99（8）埃（3）和Z = 2。 Cs2S6由S-6（2-）多硫化物链和两个Cs位置组成，它们的配位数分别为10和11。 Cs2Ga2S5的DFT计算结果与实验晶体结构和拉曼数据非常吻合。化学键合行为的分析表明，Cs完全是离子键，而Ga-S和S-S分别形成极化键和完全共价键。 HOMO和LUMO以S-2单元为中心。

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