Synthesis,crystal structure,and optical properties of a new lead barium borate,PbBa2(B3O6)2

摘要：

　　A new lead barium borate,PbBa2(B3O6)2,has been synthesized by the standard solid-state reaction at temperature in the range 700–750 ℃.The crystal structure has been determined by single crystal Xray diffraction.PbBa2(B3O6)2 crystallizes in the rhombohedral space group R-3 with unit cell a = 7.2056(8)(A),c = 18.752(6)(A),and Z = 3.The nearly planar B3O6 groups serve as the fundamental building units,which are distributed layer upon layer perpendicular to the c axis.Regular PbO6 octahedra and irregular BaO9 polyhedra alternately locate between the B3O6 layers.DSC curve and the powder X-ray diffraction pattern of melted PbBa2(B3O6)2 illustrate that PbBa2(B3O6)2 melts incongruently.The IR spectrum further proves the presence of BO3 groups.The calculated band structures of PbBa2(B3O6)2 and the density of states have also been investigated.

关键词： Crystal structure Solid-state reaction PbBa2(B3O6)2 X-ray diffraction

作者: Hongyi Li Lingyun Dong Yi Lu Shilie Pan Xiaoquan Lu Hongwei Yu Hongping Wu Xin Su Zhihua Yang

作者单位: Quality of Products Supervision & Inspection Institute of Technology,Xinjiang Uygur Autonomous Regio Key Laboratory of Functional Materials and Devices for Special Environments of CAS,Xinjiang Technica Quality of Products Supervision & Inspection Institute of Technology,Xinjiang Uygur Autonomous Regio Key Laboratory of Functional Materials and Devices for Special Environments of CAS,Xinjiang Technica College of Science,Beijing University of Chemical Technology,Beijing 100029,China

会议类型: 国内会议

会议名称: 第八届国际分子模拟与信息技术应用学术会议

会议地点: 大连

会议语种:英文

页码: 856-860

在线出版日期: 2016-09-24（万方平台首次上网日期，不代表论文的发表时间）