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New quaternary chalcogenide Ba4HgAs2S10 originating from the combination of linear [HgS2]2- and tetrahedral [AsS4]3- modules.
Dalton Transactions ( IF 3.5 ) Pub Date : 2020-08-24 , DOI: 10.1039/d0dt02781b
Wenhao Xing 1 , Naizheng Wang 2 , Zhuang Li 2 , Wenhao Liu 3 , Jian Tang 4 , Wenlong Yin 4 , Zheshuai Lin 3 , Bin Kang 4 , Jiyong Yao 3
Dalton Transactions ( IF 3.5 ) Pub Date : 2020-08-24 , DOI: 10.1039/d0dt02781b
Wenhao Xing 1 , Naizheng Wang 2 , Zhuang Li 2 , Wenhao Liu 3 , Jian Tang 4 , Wenlong Yin 4 , Zheshuai Lin 3 , Bin Kang 4 , Jiyong Yao 3
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A new quaternary chalcogenide Ba4HgAs2S10 has been successfully synthesized with the aid of a KI flux. The compound crystallizes in the space group C2/c (no. 9) of the monoclinic system [a = 22.7787(6) Å, b = 6.4712(2) Å, c = 25.0606(7) Å, β = 90.101(2)° and Z = 8]. It is the first example of tetrahedral [AsS4]3− and linear [HgS2]2− units coexisting in a single compound. The [AsS4]3− tetrahedra and [HgS2]2− units are totally separated by Ba2+. The UV-visible diffuse reflectance spectrum reveals a large bandgap of 2.98 eV for Ba4HgAs2S10 and DSC measurement demonstrates the incongruent melting nature of the compound. Moreover, based on first-principles calculations, Ba4HgAs2S10 is a direct bandgap semiconductor with the optical property related to the electron transition from the S-3p orbital to As-4p and Ba-5d orbitals.
中文翻译:
源自线性[HgS2] 2-和四面体[AsS4] 3-组件的组合的新的四级硫族化物Ba4HgAs2S10。
借助KI助熔剂已成功合成了一种新的四级硫族化物Ba 4 HgAs 2 S 10。该化合物在单斜晶系的空间群C 2 / c(第9号)中结晶[ a = 22.7787(6)Å,b = 6.4712(2)Å,c = 25.0606(7)Å,β = 90.101(2 )°,Z = 8]。这是在单个化合物中共存的四面体[AsS 4 ] 3-和线性[HgS 2 ] 2-单元的第一个例子。[AsS 4 ] 3-四面体和[HgS 2] 2−单元完全被Ba 2+隔开。紫外可见漫反射光谱显示Ba 4 HgAs 2 S 10的带隙为2.98 eV ,DSC测量表明该化合物的熔融特性不一致。此外,基于第一性原理计算,Ba 4 HgAs 2 S 10是一种直接带隙半导体,其光学性质与电子从S-3p轨道到As-4p和Ba-5d轨道的跃迁有关。
更新日期:2020-09-30
中文翻译:
![](https://scdn.x-mol.com/jcss/images/paperTranslation.png)
源自线性[HgS2] 2-和四面体[AsS4] 3-组件的组合的新的四级硫族化物Ba4HgAs2S10。
借助KI助熔剂已成功合成了一种新的四级硫族化物Ba 4 HgAs 2 S 10。该化合物在单斜晶系的空间群C 2 / c(第9号)中结晶[ a = 22.7787(6)Å,b = 6.4712(2)Å,c = 25.0606(7)Å,β = 90.101(2 )°,Z = 8]。这是在单个化合物中共存的四面体[AsS 4 ] 3-和线性[HgS 2 ] 2-单元的第一个例子。[AsS 4 ] 3-四面体和[HgS 2] 2−单元完全被Ba 2+隔开。紫外可见漫反射光谱显示Ba 4 HgAs 2 S 10的带隙为2.98 eV ,DSC测量表明该化合物的熔融特性不一致。此外,基于第一性原理计算,Ba 4 HgAs 2 S 10是一种直接带隙半导体,其光学性质与电子从S-3p轨道到As-4p和Ba-5d轨道的跃迁有关。