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在水热体系中,制备了一个具有三维开放骨架结构的氟化磷酸钛化合物T i4(PO4)4(HPO4)2F2.[(CH3)2N(CH2)2NH3][H3O](简称TP-J3 J=Jilin un ivers ity).用X射线粉末衍射、元素分析、热重分析和X射线单晶衍射对其进行了表征.单晶结构分析表明,该化合物属于三斜晶系,P 1空间群,晶胞参数a=0.635 3(1)nm,b=0.869 9(2)nm,c=1.106 9(2)nm,α=93.94(3),β=90.13(3),γ=107.96(3),V=0.580 4(2)nm3,Z=2,R1=0.039 1,wR2=0.095 9,GOF=1.052.TP-J3的骨架结构可以看作是由次级结构单元(SBU)[T i2(PO4)2(HPO4)F]通过氧桥共顶点相连构筑而成的,在a和c方向形成了两种不同的八元环孔道,两种孔道相互交叉,形成了一种“类笼”结构.通过计算模拟确定双质子化的模板剂存在于“类笼”中,模板剂与骨架原子之间存在强烈的氢键作用,可稳定骨架的结构.
In the hydrothermal system, a fluorinated titanium phosphate compound Ti4 (PO4) 4 (HPO4) 2F2 with a three-dimensional open framework was prepared. [(CH3) 2N (CH2) 2NH3] [H3O] = Jilin un ivers ity) .It was characterized by X-ray powder diffraction, elemental analysis, thermogravimetric analysis and X-ray single crystal diffraction.The single crystal structure analysis showed that the compound belongs to triclinic system, P 1 space group, The cell parameters a = 0.635 3 (1) nm, b = 0.869 9 (2) nm, c = 1.106 9 (2) nm, α = 93.94 (3), β = 90.13 (3) , V = 0.5804 (2) nm3, Z = 2, R1 = 0.0391, wR2 = 0.0959, GOF = 1.052. The framework structure of TP-J3 can be considered as the structure of secondary structure unit (SBU) PO4) 2 (HPO4) F] is formed by a total of oxygen bridges connected together by apexes. Two different eight-membered ring channels are formed in a and c directions, and the two channels intersect with each other to form a “cage-like” structure Through the computational simulation, it is confirmed that the double protonated templating agent exists in “cage”, and there is a strong hydrogen bond between the templating agent and the skeleton atoms, which can stabilize the skeleton structure.