摘要
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.
Ti_4(PO_4)_4(HPO_4)_2F_2·[(CH_3)_2N(CH_2)_2NH_3][H_3O](denoted TP-J3), a oxyfluorinated titanium phosphate compound, with a three-dimensional open framework was hydrothermally synthesized. It was characterized by X-ray powder diffraction, inductively coupled plasma, elemental analysis(CHN), and thermogravimetric analysis. The structure was determined by single-crystal X-ray diffraction analysis, which crystallizes in the trigonal space group P1 with a0.635 3(1) nm, b0.869 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)} nm+3, Z2, R_1{0.039 1}, {wR_2}0.095 9, GOF1.052. The structure was constructed from the secondary building units(SBUs, [Ti_2(PO_4)_2(HPO_4)F]. There exist two types of eight-membered ring channels along the b and c axes, which forms a 'cage-like structure'. The computer simulation was used to determine the possible positions of the organic template within the cages.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2005年第7期1189-1193,M003,共6页
Chemical Journal of Chinese Universities
基金
国家重大基础研究"九七三"计划项目(批准号:G200077507)
国家自然科学基金(批准号:20233030)资助
关键词
水热合成
氟化磷酸钛
分子动力学
计算模拟
模板剂
Hydrothermal synthesis
Fluorinated titanium phosphate
Molecular dynamics
Computer simulation
Template
