Study on the Bond Valence Parameters for Tungsten-oxygen Bonds

根据键价理论中的指数方程sij=exp[(R0 -rij) /B] ,利用晶体结构报告中不同氧化态n的 3 2 9个W—O键长数据 ,选取不同的B值对键价参数R0 进行了拟合 ,建立了一系列R0 —n线性方程 ,并进而得到与W氧化态无关的键价参数R0 =0 1896nm和B =0 0 2 8nm .与文献数据比较 ,本文拟合的键价参数取得了较好的键价和计算结果 ,讨论了几个应用的实例 .Based on the equation s ij=exp[(R 0-r ij)/B] of bond valence approach and 329 W—O bond length data in literature, linear equations of bond valence parameter R 0 with oxidation state n in different B for W—O bonds were established. The new bond valence parameters R 0=0 1896 nm and B=0 028 nm independent of n were also derived. The parameters fitted in this work were proved to be more suitable for the bond valence calculations. Applications of these parameters to some examples were illustrated.国家重点基础研究发展规划 (No.0 0 1CB1 0 890 6)资助项