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

被引：0

作者：

李夜雨 ^{[1
,2
]}

张炜龙 ^{[1
]}

杨松林 ^{[1
]}

耿磊 ^{[1
,2
]}

张浩 ^{[1
]}

林晨升 ^{[1
]}

何长振 ^{[1
]}

程文旦 ^{[1
]}

机构：

[1] State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences

[2] Graduate School of the Chinese Academy of Sciences

来源：

结构化学 | 2012年 / 31卷 / 01期

基金：

中国国家自然科学基金;

关键词：

crystal growth; crystal structure and symmetry; X-ray diffraction; electronic band structure;

D O I：

10.14102/j.cnki.0254-5861.2012.01.014

中图分类号：

O611.4 [无机合成化学];

学科分类号：

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.

引用

页码：73 / 78

页数：6

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