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Synthesis,Crystal and Electronic Structure of Ba3ZnSb2O9 with the 6H-perovskite-type Structure

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【作者】 李夜雨； 张炜龙； 杨松林； 耿磊； 张浩； 林晨升； 何长振； 程文旦；

【Author】 LI Ye-Yua,b ZHANG Wei-Longa YANG Song-Lina GENG Leia,b ZHANG Haoa LIN Chen-Shenga HE Zhang-Zhena CHENG Wen-Dana② a(State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences,Fuzhou,Fujian 350002,China) b(Graduate School of the Chinese Academy of Sciences,Beijing 100039,China)

【机构】 State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences； Graduate School of the Chinese Academy of Sciences；

【摘要】 Crystals of Ba3ZnSb2O9 have been grown by a high-temperature solid-state reaction and characterized by single-crystal X-ray diffraction.Ba3ZnSb2O9 crystallizes in the hexagonal P63/mmc space group with a = 5.8663(4),c = 14.478(2) ,V = 431.49(8) 3,Z = 2 and R(all data) = 0.0167.The structure of Ba3ZnSb2O9 consists of pairs of face-sharing Sb2O9 bi-octahedra connected via corners with two single layers of mutually isolated ZnO6 octahedra.Each Ba2+ ion is bonded to 12 oxygen atoms.The UV-vis absorption spectrum of the compound has been investigated.Additionally,the calculations of band structure and density of states have also been performed with density functional theory method.The obtained results tend to support the experimental data of the absorption spectrum.

【Abstract】 Crystals of Ba3ZnSb2O9 have been grown by a high-temperature solid-state reaction and characterized by single-crystal X-ray diffraction.Ba3ZnSb2O9 crystallizes in the hexagonal P63/mmc space group with a = 5.8663(4),c = 14.478(2) ,V = 431.49(8) 3,Z = 2 and R(all data) = 0.0167.The structure of Ba3ZnSb2O9 consists of pairs of face-sharing Sb2O9 bi-octahedra connected via corners with two single layers of mutually isolated ZnO6 octahedra.Each Ba2+ ion is bonded to 12 oxygen atoms.The UV-vis absorption spectrum of the compound has been investigated.Additionally,the calculations of band structure and density of states have also been performed with density functional theory method.The obtained results tend to support the experimental data of the absorption spectrum.

【关键词】 crystal growth； crystal structure and symmetry； X-ray diffraction； electronic band structure；
【Key words】 crystal growth； crystal structure and symmetry； X-ray diffraction； electronic band structure；
【基金】 Supported by the National Natural Science Foundation of China (No. 20773131);the National Basic Research Program of China (No. 2007CB815307);Fujian Key Laboratory of Nanomaterials (No. 2006L2005)
  • 【文献出处】 结构化学 ,Chinese Journal of Structural Chemistry , 编辑部邮箱 ,2012年01期
  • 【分类号】O611.4
  • 【下载频次】62
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