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具有螺旋结构的新型硼磷酸盐化合物:（NH₄）_0.5（H₃O）_0.5Mg（H₂O）₂BP₂O₈

A New Borophosphate Compound with Helix Structure: （NH₄）_0.5（H₃O）_0.5Mg（H₂O）₂BP₂O₈

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【Author】 SHI, Heng Zhen a,b SHAN, Yong Kui , a HE, Ming Yuan a DAI, Li Yi a LIU, Yu Yan b ( a Department of Chemistry, b Laboratory for Quantum Optics of National Education Commission, East China Normal University, Shanghai 200062) WENG, Lin Hong (Department of Chemistry, Fudan University, Shanghai 200433)

【机构】华东师范大学化学系；华东师范大学化学系；华东师范大学国家教育部量子光学开放实验室；复旦大学化学系教育部量子光学开放实验室上海200062；上海200062；上海200433；

【摘要】利用水热方法合成新型硼磷化合物 (NH4) 0 .5(H3 O) 0 .5Mg(H2 O) 2 BP2 O8,单晶X射线衍射分析证明化合物属六方晶系 ,空间群为P652 2 ,a =0 .945 0 7( 19)nm ,c=1.5 80 3 ( 5 )nm ,γ =12 0° ,V =1.2 2 2 4( 5 )nm3 ,Mr=2 79.0 6,Dc=2 .2 5 8g/cm3 ,Z =6,F( 0 0 0 ) =83 4,μ =0 .663mm-1.结构中BO4,PO4基团形成1∞{[BP2 O8] 3 -}的螺旋带与MgO6相连构成八面体 -四面体空间骨架 ,元素分析、IR光谱、热重差热分析和电荷平衡计算证明晶体中含有NH+ 4 和质子 .NH+ 4 占据螺旋带螺旋纹内 ,质子化的水分子靠近螺旋带通道的内侧 ,两者均起到平衡电荷和稳定骨架的作用更多还原

【Abstract】 A new borophosphate compound, (NH 4) 0.5 (H 3O) 0.5 Mg(H 2O) 2BP 2O 8, was prepared by hydrothermal synthesis and characterized by X ray single crystal diffraction. The title compound belongs to hexagonal system, space group P 6 522, a =0.94507(19) nm, c =1.5803(5) nm, γ =120°, V =1.2224(5) nm 3, M r=279.06, Z =6, D c=2.258 g/cm 3, F (000)=834, R 1=0.0360, wR 2=0.1070, μ =0.663 mm -1 . The crystal structure of the compound contains infinite one dimensional borophosphate ribbons 1 ∞{ 3- }, built of corner sharing BO 4 and PO 4 tetrahedra arranged around 6 5 screw axes. The borophosphate helices are interconnected by MgO 4(H 2O) 2 coordination octahedra to form a three dimensional framework. The elemental analysis, IR, DTA/TGA and the calculation of the electric charge balance show the presence of ammonium ions and protons. Both ammonium ions and hydroniums are located within the free loop of helical ribbons, and close to the inner wall of the helical channels 1 ∞{ 3- } , respectively, balancing charge and stabilizing helical ribbons.更多还原