【摘 要】
：
Three alkali metal lead orthophosphates,APbPO4(A = K,Rb,Cs),have been synthesized by conventional solid-state reaction.The single-crystal X-ray structural a
【机 构】
：
KeyLaboratoryofFunctionalMaterialsandDevicesforSpecialEnvironmentsoftheChineseAcademyofSciences,Xinj
【出 处】
：
第八届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
Three alkali metal lead orthophosphates,APbPO4(A = K,Rb,Cs),have been synthesized by conventional solid-state reaction.The single-crystal X-ray structural analyses revealed that they crystallize in the same space group,Pnma(No.62),but they are not all isostructural.APbPO4(A = K,Rb)are isostructural,and the three-dimensional(3D)structure of RbPbPO4(representative)consists of [Pb1|Rb1O4]∞ chains connected with isolated PO4 tetrahedra,the Pb2|Rb2 atoms filling the pore space.The 3D structure of CsPbPO4 consists of another kind of chains,[PbO4]∞,connected with isolated PO4 tetrahedra,and the Cs atoms reside in the channel.Thermal,IR spectroscopy,and UV/Vis/NIR diffuse reflectance spectroscopy analyses have also been performed.In addition,first-principle theoretical studies were carried out to aid in the understanding of the electronic structures and the projected density of states of CsPbPO4.
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