Synthesis,Crystal and Electronic Structure of Ba_3ZnSb_2O_9 with the 6H-perovskite-type Structure

• 作者: 何长振 张浩 张炜龙 李夜雨 杨松林 林晨升 程文旦 耿磊
• 来源期刊: 结构化学
• 学科: 化学
• 关键词: 钙钛矿型结构 单晶X-射线衍射 密度泛函理论方法 可见吸收光谱 合成 高温固相反应 单层结构 能带结构
• 年，卷（期）: 2012,（1）
• 页码范围: 73-78
• 页数: 6页
• 分类号: O614.613|TQ174.756
• 语种: 英文

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.