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对不同含水量的样品,用12kW高功率转靶X射线粉末衍射仪阶梯扫描,收集S(H~2+K~2+L~2)≤384的全部衍射线强度.以傅立叶和差值傅立叶电子密度函数法测定各样品骨架原子、钠离子、水的位置和占有率粗值,再用最小二乘法修正全部结构参数,使R值在0.16以下.由坐标参数计算了晶胞中各离子、原子间的键长数值.所获得的初步结果是:随着脱水过程进行,S(Ⅲ)位置的Na~+逐步向S(Ⅰ)和S(Ⅱ) 位置迁移.同时,超笼中 S(Ⅱ)位置的Na~+与骨架氧之间的键长也不断减少.
For all samples with different water contents, the total diffraction intensity of S (H ~ 2 + K ~ 2 + L ~ 2) ≤384 was collected by 12kW high power target X-ray powder diffractometer. The electron density function method was used to determine the position and occupancy rate of the skeleton atoms, sodium ions and water in each sample, then the least square method was used to correct all the structural parameters, so that the R value was below 0.16. From the coordinate parameters, The initial results obtained are as follows: With the dehydration process, Na ~ + at S (Ⅲ) gradually migrates toward S (Ⅰ) and S (Ⅱ) Ⅱ) Na + position and skeleton oxygen bond length between the also decreased.