一维链状夹心型铋(Ⅲ)钨酸盐的合成、结构及量子化学计算

Synthesis Crystal Structure and Quantum Chemistry Calculation of One-dimensional Chainlike Compound Constructed from the Sandwich-type Polyoxoanion of Bismuth Tungstate

在常规条件下合成了具有一维链状结构的夹心型多金属铋钨酸盐:Na10{[(Co(H2O)3)2(WO2)2(BiW9O33)2]}.21.5H2O(1),并通过X射线单晶结构分析、元素分析、红外光谱对晶体进行表征。结果表明,化合物1属于三斜晶系,P1空间群,晶胞参数a=1.2885(3)nm,b=1.6070(3)nm,c=2.5219(5)nm,α=90.12(3)°,β=90.05(3)°,γ=94.13(3)°,V=5.20832(180)nm3,Z=2,最后一致性因子为R1=0.0838,ωR2=0.1170。还对化合物1进行了量子化学计算,用于说明其结构特征。

An one-dimensional inorganic polyoxometalate chain compound constructed from dimeric bismuth tungstate：Na10{[（Co（H2O）3）2（WO2）2（BiW9O33）2]}.21.5H2O（1）was synthesized and characterized by IR spectrascopy, elemental analysis and single-crystal X-ray diffraction. Crystal data for compound 1.space group, monoelinie,P1,a=1.2885（3）nm,b=1.6070（3）nm,c=2.5219（5）nm,α=90.12（3）°,β=90.05（3）°,γ=94.13（3）°,V=5.20832（180）nm3,Z=2,R1=0.0838,ωR2=0.1170.Quantum chemistry calculation of compound 1 was performed to explain its structure characteristics.